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212790-31-3

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Basic Information
CAS No.: 212790-31-3
Name: CP 481715
Article Data: 4
Molecular Structure:
Molecular Structure of 212790-31-3 (CP 481715)
Formula: C26H31FN4O4
Molecular Weight: 482.555
Synonyms: Quinoxaline-2-carboxylic acid (4-carbamoyl-1-(3-fluorobenzyl)-2,7-dihydroxy-7-methyloctyl)amide;2-Quinoxalinecarboxamide, N-((1S,2S,4R)-4-(aminocarbonyl)-1-((3-fluorophenyl)methyl)-2,7-dihydroxy-7-methyloctyl)-;N-[(1S,2S,4R)-4-Carbamoyl-1-(3-fluorobenzyl)-2,7-dihydroxy-7-methyloctyl]quinoxaline-2-carboxamide;N-[(1S,2S,4R)-4-(Aminocarbonyl)-1-[(3-fluorophenyl)methyl]-2,7-dihydroxy-7-methyloctyl]-2-quinoxalinecarboxamide;AC1NSK1E;CID5311123;CP-481715;N-[(2S,3S,5R)-5-Carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide;
Density: 1.278 g/cm3
Boiling Point: 808.2 °C at 760 mmHg
Flash Point: 442.6 °C
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Specification

The CP 481715 with CAS registry number of 212790-31-3 is also known as N-[(1S,2S,4R)-4-Carbamoyl-1-(3-fluorobenzyl)-2,7-dihydroxy-7-methyloctyl]quinoxaline-2-carboxamide . The IUPAC name is N-[(2S,3S,5R)-5-Carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide. In addition, the formula is C26H31FN4O4 and the molecular weight is 482.55.

Physical properties about CP 481715 are: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.83; (6)ACD/BCF (pH 7.4): 3.83; (7)ACD/KOC (pH 5.5): 90.97; (8)ACD/KOC (pH 7.4): 90.94; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.612; (13)Molar Refractivity: 131.18 cm3; (14)Molar Volume: 377.3 cm3; (15)Surface Tension: 58.7 dyne/cm; (16)Density: 1.278 g/cm3; (17)Flash Point: 442.6 °C; (18)Enthalpy of Vaporization: 123.2 kJ/mol; (19)Boiling Point: 808.2 °C at 760 mmHg; (20)Vapour Pressure: 1.36E-27 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)(CCC(CC(C(CC1=CC(=CC=C1)F)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)N)O
2. Isomeric SMILES: CC(C)(CC[C@H](C[C@@H]([C@H](CC1=CC(=CC=C1)F)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)N)O
3. InChI: InChI=1S/C26H31FN4O4/c1-26(2,35)11-10-17(24(28)33)14-23(32)21(13-16-6-5-7-18(27)12-16)31-25(34)22-15-29-19-8-3-4-9-20(19)30-22/h3-9,12,15,17,21,23,32,35H,10-11,13-14H2,1-2H3,(H2,28,33)(H,31,34)/t17-,21+,23+/m1/s1
4. InChIKey: YEQJVHQCUDMXFG-FHZYATBESA-N