methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 774917
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: c12c(c(cc(=O)n1CCN(Cc1nc3c(n1C)cccc3)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C29H30N4O4/c1-31-23-10-6-5-9-22(23)30-26(31)18-32-12-11-24-28(29(35)36-2)25(17-27(34)33(24)14-13-32)37-21-15-19-7-3-4-8-20(19)16-21/h3-10,17,21H,11-16,18H2,1-2H3
• InChIKey: XJTRMDPBAUCVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[(1-methyl-1H-benzimidazol-2-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9385796
• LogD (pH = 7.4): 2.8940067
• Log P: 2.941341
• Molar Refractivity: 142.434 cm^3
• Polarizability: 54.98673 Å^3
• Polar Surface Area: 76.9 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: 3.66
• LOG S: -4.29
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5