3-[(4-fluorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 423455
• Molecular Formular: C25H28FN3O4
• Molecular Mass: 453.5059232
• Monoisotopic Mass: 453.20638461
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(F)cc1)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O4/c1-17(21-5-4-14-33-21)27(2)25(31)24-20-10-11-28(16-18-6-8-19(26)9-7-18)12-13-29(20)23(30)15-22(24)32-3/h4-9,14-15,17H,10-13,16H2,1-3H3
• InChIKey: QHNSUJDVESARHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(4-fluorobenzyl)-N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4029345
• LogD (pH = 7.4): 1.7224776
• Log P: 1.8506291
• Molar Refractivity: 125.4376 cm^3
• Polarizability: 46.789936 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.84
• LOG S: -3.25
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 5