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

• ChemBase ID: 225028
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: COc1cc2CCN(C(=Cc2cc1OC)C(=O)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C20H20N2O5/c1-21-8-7-13-11-18(26-2)19(27-3)12-15(13)10-17(21)20(23)14-5-4-6-16(9-14)22(24)25/h4-6,9-12H,7-8H2,1-3H3
• InChIKey: SXSVKXJZEHKCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280938
• PubChem CID: 52905607

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2107325
• LogD (pH = 7.4): 3.2145958
• Log P: 3.2146451
• Molar Refractivity: 104.1319 cm^3
• Polarizability: 38.095055 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