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

• ChemBase ID: 693788
• Molecular Formular: C24H26FN5O5
• Molecular Mass: 483.4921432
• Monoisotopic Mass: 483.19179718
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1ccc(F)cc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H26FN5O5/c1-15-18(27-35-26-15)14-28(2)24(33)23-19-8-9-29(10-11-30(19)22(32)13-20(23)34-3)21(31)12-16-4-6-17(25)7-5-16/h4-7,13H,8-12,14H2,1-3H3
• InChIKey: IEDUOICGOZRXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.48774567
• LogD (pH = 7.4): -0.4877442
• Log P: -0.4877442
• Molar Refractivity: 127.4483 cm^3
• Polarizability: 46.618225 Å^3
• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.06
• LOG S: -2.67
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 5