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

• ChemBase ID: 320358
• Molecular Formular: C27H29FN2O4
• Molecular Mass: 464.5285632
• Monoisotopic Mass: 464.21113564
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C27H29FN2O4/c1-33-27(32)26-23-13-14-29(19-21-11-5-6-12-22(21)28)15-16-30(23)25(31)18-24(26)34-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,18H,7,10,13-17,19H2,1H3
• InChIKey: MCTPSPOPTSESDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3502464
• LogD (pH = 7.4): 3.7043593
• Log P: 3.8458552
• Molar Refractivity: 131.1374 cm^3
• Polarizability: 49.37888 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.86
• LOG S: -4.96
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 8