3-[2-(2-fluorophenyl)acetyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 857421
• Molecular Formular: C24H25FN4O4S
• Molecular Mass: 484.5431032
• Monoisotopic Mass: 484.15805452
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1c(F)cccc1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ncsc1)C)CCN(CC2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C24H25FN4O4S/c1-27(13-17-14-34-15-26-17)24(32)23-19-7-8-28(9-10-29(19)22(31)12-20(23)33-2)21(30)11-16-5-3-4-6-18(16)25/h3-6,12,14-15H,7-11,13H2,1-2H3
• InChIKey: OQJVYAHCSKFWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-fluorophenyl)acetyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[2-(2-fluorophenyl)acetyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[(2-fluorophenyl)acetyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45068806
• LogD (pH = 7.4): 0.4508313
• Log P: 0.45083314
• Molar Refractivity: 127.6946 cm^3
• Polarizability: 47.468098 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.17
• LOG S: -3.27
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 5