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

• ChemBase ID: 385254
• Molecular Formular: C26H29FN4O5
• Molecular Mass: 496.5306632
• Monoisotopic Mass: 496.21219827
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(F)cc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H29FN4O5/c1-29-17-19(16-28-29)4-3-13-36-22-15-24(33)31-12-11-30(10-9-21(31)25(22)26(34)35-2)23(32)14-18-5-7-20(27)8-6-18/h5-8,15-17H,3-4,9-14H2,1-2H3
• InChIKey: TXUPZHLUTVQYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(4-fluorophenyl)acetyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[2-(4-fluorophenyl)acetyl]-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(4-fluorophenyl)acetyl]-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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): 1.6103528
• LogD (pH = 7.4): 1.6104747
• Log P: 1.6104763
• Molar Refractivity: 144.4213 cm^3
• Polarizability: 49.561913 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.21
• LOG S: -5.49
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 8