methyl 3-[(4-acetamidophenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 397264
• Molecular Formular: C27H28FN3O5
• Molecular Mass: 493.5267232
• Monoisotopic Mass: 493.20129923
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(NC(=O)C)cc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C27H28FN3O5/c1-18(32)29-22-9-5-19(6-10-22)16-30-12-11-23-26(27(34)35-2)24(15-25(33)31(23)14-13-30)36-17-20-3-7-21(28)8-4-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,29,32)
• InChIKey: UEGPEDKYYGSDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-acetamidophenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(4-acetamidophenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[4-(acetylamino)benzyl]-9-[(4-fluorobenzyl)oxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3042371
• LogD (pH = 7.4): 1.9635504
• Log P: 2.3503356
• Molar Refractivity: 136.6444 cm^3
• Polarizability: 50.680183 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.17
• LOG S: -5.08
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 7