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

• ChemBase ID: 426820
• Molecular Formular: C28H28FN3O4
• Molecular Mass: 489.5380232
• Monoisotopic Mass: 489.20638461
• SMILES: c12c(c(cc(=O)n1CCN(Cc1[nH]c3c(c1)cccc3)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C28H28FN3O4/c1-35-28(34)27-24-10-12-31(18-21-16-20-7-3-5-9-23(20)30-21)13-14-32(24)26(33)17-25(27)36-15-11-19-6-2-4-8-22(19)29/h2-9,16-17,30H,10-15,18H2,1H3
• InChIKey: RQMIYQSKXXEEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5233347
• LogD (pH = 7.4): 3.1181064
• Log P: 3.4200497
• Molar Refractivity: 137.5004 cm^3
• Polarizability: 52.728756 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.47
• LOG S: -5.91
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 7