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

• ChemBase ID: 464077
• Molecular Formular: C26H26F2N2O5
• Molecular Mass: 484.4918464
• Monoisotopic Mass: 484.18097838
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccc(c1)OC)F)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C26H26F2N2O5/c1-33-20-7-8-21(28)18(13-20)15-29-10-9-22-25(26(32)34-2)23(14-24(31)30(22)12-11-29)35-16-17-3-5-19(27)6-4-17/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: AZGCTWANCNTMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-fluoro-5-methoxyphenyl)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-[(2-fluoro-5-methoxyphenyl)methyl]-9-[(4-fluorophenyl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[(4-fluorobenzyl)oxy]-3-(2-fluoro-5-methoxybenzyl)-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): 1.8534847
• LogD (pH = 7.4): 3.0150943
• Log P: 3.097656
• Molar Refractivity: 128.461 cm^3
• Polarizability: 48.02226 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.36
• LOG S: -3.96
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6