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

• ChemBase ID: 503727
• Molecular Formular: C27H27FN2O6
• Molecular Mass: 494.5114832
• Monoisotopic Mass: 494.18531481
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(C(=O)OC)cc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C27H27FN2O6/c1-34-26(32)20-7-3-18(4-8-20)16-29-12-11-22-25(27(33)35-2)23(15-24(31)30(22)14-13-29)36-17-19-5-9-21(28)10-6-19/h3-10,15H,11-14,16-17H2,1-2H3
• InChIKey: ULKFNZDTKNBCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2556111
• LogD (pH = 7.4): 2.8325834
• Log P: 3.1161022
• Molar Refractivity: 133.8067 cm^3
• Polarizability: 50.23376 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.12
• LOG S: -4.45
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 7