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

• ChemBase ID: 338936
• Molecular Formular: C25H27FN4O5
• Molecular Mass: 482.5040832
• Monoisotopic Mass: 482.1965482
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cn(nc1)CC)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C25H27FN4O5/c1-3-29-16-18(15-27-29)24(32)28-10-8-20-23(25(33)34-2)21(14-22(31)30(20)12-11-28)35-13-9-17-6-4-5-7-19(17)26/h4-7,14-16H,3,8-13H2,1-2H3
• InChIKey: DUCLWWXLISLXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-ethyl-1H-pyrazole-4-carbonyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(1-ethylpyrazole-4-carbonyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-9-[2-(2-fluorophenyl)ethoxy]-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): 1.5425373
• LogD (pH = 7.4): 1.54255
• Log P: 1.5425502
• Molar Refractivity: 140.5175 cm^3
• Polarizability: 47.533707 Å^3
• Polar Surface Area: 93.97 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: 2.4
• LOG S: -5.18
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6