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

• ChemBase ID: 224704
• Molecular Formular: C27H25FN2O4
• Molecular Mass: 460.4968032
• Monoisotopic Mass: 460.17983551
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(NC(=O)c2ccc(cc2)F)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H25FN2O4/c1-30-13-12-19-15-24(33-2)25(34-3)16-20(19)14-23(30)26(31)17-6-10-22(11-7-17)29-27(32)18-4-8-21(28)9-5-18/h4-11,14-16H,12-13H2,1-3H3,(H,29,32)
• InChIKey: IPFKMGVKZOPFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280614
• PubChem CID: 52905221

CALCULATED PROPERTIES

• Acid pKa: 11.440221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.497092
• LogD (pH = 7.4): 4.509055
• Log P: 4.509248
• Molar Refractivity: 132.5571 cm^3
• Polarizability: 48.48248 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds