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

• ChemBase ID: 365741
• Molecular Formular: C24H25FN2O4S
• Molecular Mass: 456.5297032
• Monoisotopic Mass: 456.15190651
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(F)cc1)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN2O4S/c1-30-24(29)23-20-8-10-26(16-17-4-6-18(25)7-5-17)11-12-27(20)22(28)15-21(23)31-13-9-19-3-2-14-32-19/h2-7,14-15H,8-13,16H2,1H3
• InChIKey: KCUDVRCRZCUDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6501218
• LogD (pH = 7.4): 3.116519
• Log P: 3.314168
• Molar Refractivity: 123.5367 cm^3
• Polarizability: 46.231 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.13
• LOG S: -4.52
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7