6-chloro-N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 224556
• Molecular Formular: C26H24ClN3O4
• Molecular Mass: 477.93946
• Monoisotopic Mass: 477.14553394
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)c2cnc(cc2)Cl)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C26H24ClN3O4/c1-30-11-10-17-13-22(33-2)23(34-3)14-19(17)12-21(30)25(31)16-4-7-20(8-5-16)29-26(32)18-6-9-24(27)28-15-18/h4-9,12-15H,10-11H2,1-3H3,(H,29,32)
• InChIKey: DKTGWOGBVYPYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-[4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)phenyl]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164280466
• PubChem CID: 52905084

CALCULATED PROPERTIES

• Acid pKa: 10.898399
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9609435
• LogD (pH = 7.4): 3.972809
• Log P: 3.9730952
• Molar Refractivity: 136.0499 cm^3
• Polarizability: 49.8734 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds