4-(3,4-dimethoxybenzoyl)-7,8-dimethoxy-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 224401
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1=Cc2cc(OC)c(cc2CC(N1C)(C)C)OC
• InChI: InChI=1S/C24H29NO5/c1-24(2)14-17-13-22(30-7)21(29-6)12-16(17)10-18(25(24)3)23(26)15-8-9-19(27-4)20(11-15)28-5/h8-13H,14H2,1-7H3
• InChIKey: IINUIABWYMTUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280311
• PubChem CID: 51052354

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6373725
• LogD (pH = 7.4): 3.6562245
• Log P: 3.6564703
• Molar Refractivity: 118.7906 cm^3
• Polarizability: 44.93535 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds