7-(7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 224261
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: COc1cc2C=C(C(=O)c3ccc4c(c3)OCC(=O)N4)N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C24H26N2O5/c1-24(2)12-16-11-21(30-5)20(29-4)10-15(16)8-18(26(24)3)23(28)14-6-7-17-19(9-14)31-13-22(27)25-17/h6-11H,12-13H2,1-5H3,(H,25,27)
• InChIKey: ATWLFQWAUVXIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-(7,8-dimethoxy-3,4,4-trimethyl-5H-3-benzazepine-2-carbonyl)-2,4-dihydro-1,4-benzoxazin-3-one

Database IDs

• PubChem SID: 164280171
• PubChem CID: 51052247

CALCULATED PROPERTIES

• Acid pKa: 11.360313
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7339787
• LogD (pH = 7.4): 2.7528884
• Log P: 2.7531807
• Molar Refractivity: 120.6313 cm^3
• Polarizability: 44.73758 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds