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

• ChemBase ID: 385991
• Molecular Formular: C29H28N4O4
• Molecular Mass: 496.55702
• Monoisotopic Mass: 496.2110554
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3nccnc3ccc1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C29H28N4O4/c1-36-29(35)27-24-9-12-32(18-21-7-4-8-23-28(21)31-11-10-30-23)13-14-33(24)26(34)17-25(27)37-22-15-19-5-2-3-6-20(19)16-22/h2-8,10-11,17,22H,9,12-16,18H2,1H3
• InChIKey: BDVITJZEVWLVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.45306414
• LogD (pH = 7.4): 2.1723478
• Log P: 2.6840727
• Molar Refractivity: 140.6922 cm^3
• Polarizability: 54.63596 Å^3
• Polar Surface Area: 84.86 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: 3.36
• LOG S: -3.91
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 5