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

• ChemBase ID: 224637
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: COc1cc2C=C(C(=O)c3ccc(cc3)[N+](=O)[O-])N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C22H24N2O5/c1-22(2)13-16-12-20(29-5)19(28-4)11-15(16)10-18(23(22)3)21(25)14-6-8-17(9-7-14)24(26)27/h6-12H,13H2,1-5H3
• InChIKey: RODZRHMFGNMYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280547
• PubChem CID: 52905166

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8939416
• LogD (pH = 7.4): 3.9115674
• Log P: 3.9117968
• Molar Refractivity: 113.1889 cm^3
• Polarizability: 41.76852 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds