3-[(2-fluorophenyl)methyl]-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: 402863
• Molecular Formular: C23H26FN5O4
• Molecular Mass: 455.4820432
• Monoisotopic Mass: 455.19688256
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(F)cccc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN5O4/c1-15-18(26-33-25-15)14-27(2)23(31)22-19-8-9-28(13-16-6-4-5-7-17(16)24)10-11-29(19)21(30)12-20(22)32-3/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: XJJOYKYDMSYICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-(2-fluorobenzyl)-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): -1.1055087
• LogD (pH = 7.4): 0.085893534
• Log P: 0.17549476
• Molar Refractivity: 123.0678 cm^3
• Polarizability: 45.029697 Å^3
• Polar Surface Area: 92.01 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: 1.59
• LOG S: -1.83
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 5