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

• ChemBase ID: 317764
• Molecular Formular: C24H27FN4O4
• Molecular Mass: 454.4939832
• Monoisotopic Mass: 454.20163358
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cn(nc1)C)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1cnn(c1)C
• InChI: InChI=1S/C24H27FN4O4/c1-27-15-17(14-26-27)16-28-9-7-20-23(24(31)32-2)21(13-22(30)29(20)11-10-28)33-12-8-18-5-3-4-6-19(18)25/h3-6,13-15H,7-12,16H2,1-2H3
• InChIKey: VMPYEOVKHVSLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.25561318
• LogD (pH = 7.4): 1.6635402
• Log P: 1.8291465
• Molar Refractivity: 135.4398 cm^3
• Polarizability: 46.157154 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.6
• LOG S: -3.86
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 7