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

• ChemBase ID: 541998
• Molecular Formular: C27H28FN3O4
• Molecular Mass: 477.5273232
• Monoisotopic Mass: 477.20638461
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(c(cc1)C)C)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C27H28FN3O4/c1-17-7-8-20(13-18(17)2)27(34)30-10-9-22-25(23(35-3)15-24(32)31(22)12-11-30)26(33)29-16-19-5-4-6-21(28)14-19/h4-8,13-15H,9-12,16H2,1-3H3,(H,29,33)
• InChIKey: LVAPXPFTHXKFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.346483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5335689
• LogD (pH = 7.4): 2.5335698
• Log P: 2.5335698
• Molar Refractivity: 134.1427 cm^3
• Polarizability: 49.236984 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -6.55
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 4