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

• ChemBase ID: 737372
• Molecular Formular: C24H26FN5O5
• Molecular Mass: 483.4921432
• Monoisotopic Mass: 483.19179718
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCn1ncnc1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)CCn1cncn1
• InChI: InChI=1S/C24H26FN5O5/c1-34-24(33)23-19-6-9-28(21(31)7-10-29-16-26-15-27-29)11-12-30(19)22(32)14-20(23)35-13-8-17-4-2-3-5-18(17)25/h2-5,14-16H,6-13H2,1H3
• InChIKey: NJANFNRYUFPJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.55639267
• LogD (pH = 7.4): 0.55663264
• Log P: 0.55663574
• Molar Refractivity: 138.4708 cm^3
• Polarizability: 46.973885 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.8
• LOG S: -3.73
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 8