3-[(2-fluoro-5-methoxyphenyl)methyl]-9-methoxy-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: 387822
• Molecular Formular: C23H26FN5O5
• Molecular Mass: 471.4814432
• Monoisotopic Mass: 471.19179718
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccc(c1)OC)F)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C23H26FN5O5/c1-14-18(27-34-26-14)12-25-23(31)22-19-6-7-28(8-9-29(19)21(30)11-20(22)33-3)13-15-10-16(32-2)4-5-17(15)24/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,25,31)
• InChIKey: KWOCSWYCFFLTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluoro-5-methoxyphenyl)methyl]-9-methoxy-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-fluoro-5-methoxyphenyl)methyl]-9-methoxy-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-fluoro-5-methoxybenzyl)-9-methoxy-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

• Acid pKa: 12.699681
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2360617
• LogD (pH = 7.4): -0.25613514
• Log P: -0.20585257
• Molar Refractivity: 124.6343 cm^3
• Polarizability: 45.750896 Å^3
• Polar Surface Area: 110.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.73
• LOG S: -3.11
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 5