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

• ChemBase ID: 224766
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1=Cc2cc(OC)c(cc2CCN1C)OC
• InChI: InChI=1S/C22H25NO5/c1-23-9-8-14-11-20(27-4)21(28-5)13-16(14)10-17(23)22(24)15-6-7-18(25-2)19(12-15)26-3/h6-7,10-13H,8-9H2,1-5H3
• InChIKey: NSGTZGFSUQOHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280676
• PubChem CID: 52905292

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9531417
• LogD (pH = 7.4): 2.9592402
• Log P: 2.9593184
• Molar Refractivity: 109.7336 cm^3
• Polarizability: 41.255665 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds