4-benzoyl-7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 224417
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccccc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-21-10-9-15-12-18(23-2)19(24-3)13-16(15)11-17(21)20(22)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3
• InChIKey: JKAFBUPVWWYXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine
• IUPAC Traditional name: 2-benzoyl-7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine

Database IDs

• PubChem SID: 164280327
• PubChem CID: 13153266

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.258807
• LogD (pH = 7.4): 3.2744577
• Log P: 3.274661
• Molar Refractivity: 96.8072 cm^3
• Polarizability: 36.21744 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds