1-(7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepin-4-yl)ethan-1-one

• ChemBase ID: 223675
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)C
• Canonical SMILES: COc1cc2C=C(C(=O)C)N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C17H23NO3/c1-11(19)14-7-12-8-15(20-5)16(21-6)9-13(12)10-17(2,3)18(14)4/h7-9H,10H2,1-6H3
• InChIKey: GQPKJUIYKVESBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(7,8-dimethoxy-3,4,4-trimethyl-5H-3-benzazepin-2-yl)ethanone

Database IDs

• PubChem SID: 164279585
• PubChem CID: 49652406

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.50829
• LogD (pH = 7.4): 2.5466871
• Log P: 2.5471992
• Molar Refractivity: 85.5982 cm^3
• Polarizability: 32.165794 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds