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

• ChemBase ID: 462943
• Molecular Formular: C23H28FN3O5
• Molecular Mass: 445.4839232
• Monoisotopic Mass: 445.20129923
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)F)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O5/c1-25(2)10-4-14-32-19-15-20(28)27-13-12-26(11-9-18(27)21(19)23(30)31-3)22(29)16-5-7-17(24)8-6-16/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: MZEPEXIFOXCENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[3-(dimethylamino)propoxy]-3-(4-fluorobenzoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[3-(dimethylamino)propoxy]-3-(4-fluorobenzoyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[3-(dimethylamino)propoxy]-3-(4-fluorobenzoyl)-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): -2.547595
• LogD (pH = 7.4): -1.2218231
• Log P: 0.8233521
• Molar Refractivity: 120.3824 cm^3
• Polarizability: 44.618084 Å^3
• Polar Surface Area: 79.39 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: 1.67
• LOG S: -2.96
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6