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8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one
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Name

8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one

 EINECS 814-445-0
CAS No. 283173-50-2 Density 1.281 g/cm3
PSA 56.92000 LogP 3.69900
Solubility N/A Melting Point N/A
Formula C19H18FN3O Boiling Point 625.248 °C at 760 mmHg
Molecular Weight 323.37 Flash Point 331.938 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 283173-50-2 (8-FLUOR-2-{4-[(METHYLAMINO)METHYL]FENYL}-1,3,4,5-TETRAHYDRO-6HAZEPINO[5,4,3-CD]INDOOL-6-ON) Hazard Symbols N/A
Synonyms

6H-Azepino[5,4,3-cd]indol-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]- (9CI);8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one;8-fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one;

Article Data 17

8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one Synthetic route

C19H16FN3O

283173-50-2

Rucaparib

Conditions
ConditionsYield
Stage #1: C19H16FN3O With sodium tetrahydroborate In ethanol for 1h;
Stage #2: With sodium hydroxide In water at 10℃; for 2h;		90.83%
With palladium 10% on activated carbon; hydrogen for 12h; Reagent/catalyst;84%
Multi-step reaction with 2 steps
1.1: sodium tetrahydroborate / methanol; tetrahydrofuran / 3 h / 0 - 20 °C / Large scale
1.2: 1 h / Large scale
1.3: 18 h / Large scale
2.1: sodium hydroxide / methanol; water; tetrahydrofuran / 18 h / 20 °C / Large scale
View Scheme
Multi-step reaction with 2 steps
1.1: sodium tetrahydroborate; methanol / tetrahydrofuran / 2 h / 0 - 20 °C
1.2: 2 h
2.1: sodium hydroxide / water; methanol / 12 h / 0 - 5 °C
View Scheme
880160-69-0

[4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-2-yl)-benzyl]-methyl-carbamic acid methyl ester

283173-50-2

Rucaparib

Conditions
ConditionsYield
With hydrogen bromide; acetic acid at 20℃; for 12h;89.7%
Stage #1: [4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-2-yl)-benzyl]-methyl-carbamic acid methyl ester With hydrogen bromide; acetic acid at 20℃; for 46h;
Stage #2: With sodium hydroxide In water at 0 - 35℃; pH=10;		88%

tert-butyl (4-(6-(tert-butyl)-8-fluoro-2-(4-methoxybenzyl)-1-oxo-2,3,4,6-tetrahydro-1H-azepino[5,4,3-cd]indol-5-yl)benzyl)(methyl)carbamate

283173-50-2

Rucaparib

Conditions
ConditionsYield
With trifluoroacetic acid at 100℃; for 24h; Sealed tube;88%

C35H40FN3O4

283173-50-2

Rucaparib

Conditions
ConditionsYield
With diphenylether; trifluoroacetic acid at 100℃; for 24h;88%

C27H24FN3O3

283173-50-2

Rucaparib

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen In ethanol; ethyl acetate at 20℃; for 2h;87.4%

4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-aza-[5,4,3-cd]indol-2-yl)benzyl(methyl)benzyl amine

283173-50-2

Rucaparib

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen In tetrahydrofuran; ethanol at 20℃; for 2h;86.8%
773059-19-1

8-fluoro-2-((4-methylaminomethyl)phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one hydrochloride

283173-50-2

Rucaparib

Conditions
ConditionsYield
With sodium hydroxide In tetrahydrofuran; methanol; water at 20℃; for 18h; Large scale;84%
283173-84-2

4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde

74-89-5

methylamine

283173-50-2

Rucaparib

Conditions
ConditionsYield
Stage #1: 4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde; methylamine In methanol at 20℃; for 2h;
Stage #2: With sodium tetrahydroborate In tetrahydrofuran; methanol at 0 - 20℃;		66%
283173-84-2

4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde

283172-68-9

2-phenyl-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-6-one

283173-50-2

Rucaparib

Conditions
ConditionsYield
With methylamine
283173-84-2

4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd] indol-2-yl)-benzaldehyde

283173-50-2

Rucaparib

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hydrogenchloride; sodium cyanoborohydride / methanol; water; tetrahydrofuran; ethanol / Large scale
2: sodium hydroxide / methanol; water; tetrahydrofuran / 18 h / 20 °C / Large scale
View Scheme
Multi-step reaction with 3 steps
1.1: methanol; tetrahydrofuran; ethanol / 2 h / Large scale
2.1: sodium tetrahydroborate / methanol; tetrahydrofuran / 3 h / 0 - 20 °C / Large scale
2.2: 1 h / Large scale
2.3: 18 h / Large scale
3.1: sodium hydroxide / methanol; water; tetrahydrofuran / 18 h / 20 °C / Large scale
View Scheme
Multi-step reaction with 3 steps
1.1: methanol; tetrahydrofuran / 2 h / 0 - 20 °C
2.1: sodium tetrahydroborate; methanol / tetrahydrofuran / 2 h / 0 - 20 °C
2.2: 2 h
3.1: sodium hydroxide / water; methanol / 12 h / 0 - 5 °C
View Scheme
Multi-step reaction with 2 steps
1.1: toluene-4-sulfonic acid / ethanol / 2 h / 10 °C
2.1: sodium tetrahydroborate / ethanol / 1 h
2.2: 2 h / 10 °C
View Scheme

8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one Specification

The CAS register number of 6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]- is 283173-50-2. It also can be called as 8-fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one and the systematic name about this chemical is 8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one. The molecular formula about this chemical is C19H18FN3O and the molecular weight is 323.369823.

Physical properties about 6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one,8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]- are: (1)ACD/LogP: 3.80; (2)ACD/LogD (pH 7.4): 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 4; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 56.92 Å2; (11)Index of Refraction: 1.649; (12)Molar Refractivity: 91.911 cm3; (13)Molar Volume: 252.359 cm3; (14)Polarizability: 36.437x10-24cm3; (15)Surface Tension: 52.168 dyne/cm; (16)Density: 1.281 g/cm3; (17)Flash Point: 331.938 °C; (18)Enthalpy of Vaporization: 92.573 kJ/mol; (19)Boiling Point: 625.248 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
(2)InChI: InChI=1/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
(3)InChIKey: HMABYWSNWIZPAG-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
(5)Std. InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N

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