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

• ChemBase ID: 321370
• Molecular Formular: C22H27FN2O4
• Molecular Mass: 402.4591832
• Monoisotopic Mass: 402.19548557
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(C)C)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)CC(C)C
• InChI: InChI=1S/C22H27FN2O4/c1-15(2)13-24-9-8-18-21(22(27)28-3)19(12-20(26)25(18)11-10-24)29-14-16-4-6-17(23)7-5-16/h4-7,12,15H,8-11,13-14H2,1-3H3
• InChIKey: CPOKRUCVYKROQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-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-(2-methylpropyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[(4-fluorobenzyl)oxy]-3-isobutyl-7-oxo-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): 0.16127552
• LogD (pH = 7.4): 1.9258854
• Log P: 2.6324553
• Molar Refractivity: 110.913 cm^3
• Polarizability: 41.72565 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -3.22
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5