2-benzyl-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-3-one

• ChemBase ID: 161519
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: c1c(c(cc2c1CCC(=O)N(C2)Cc1ccccc1)OC)OC
• Canonical SMILES: COc1cc2CN(Cc3ccccc3)C(=O)CCc2cc1OC
• InChI: InChI=1S/C19H21NO3/c1-22-17-10-15-8-9-19(21)20(12-14-6-4-3-5-7-14)13-16(15)11-18(17)23-2/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: QFIVGXOGAKBBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-3-one
• IUPAC Traditional name: 2-benzyl-7,8-dimethoxy-4,5-dihydro-1H-2-benzazepin-3-one
• Synonyms: 1,2,4,5-Tetrahydro-7,8-dimethoxy-2-(phenylmethyl)-3H-2-benzazepin-3-one; N-Benzyl-7,8-dimethoxy-2,3,4,5-tetrahydro-2-benzazepine-3-one

Database IDs

• CAS Number: 887352-89-8
• PubChem SID: 162255654
• PubChem CID: 29973237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8563302
• LogD (pH = 7.4): 2.8563302
• Log P: 2.8563302
• Molar Refractivity: 89.6758 cm^3
• Polarizability: 34.636616 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer