4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine

• ChemBase ID: 226804
• Molecular Formular: C23H22FNO4
• Molecular Mass: 395.4234832
• Monoisotopic Mass: 395.15328641
• SMILES: c1(C(=O)C2=Cc3c(cc(c(c3)OC)OC)CCN2C)c(c2c(o1)ccc(c2)F)C
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1oc2c(c1C)cc(cc2)F
• InChI: InChI=1S/C23H22FNO4/c1-13-17-12-16(24)5-6-19(17)29-23(13)22(26)18-9-15-11-21(28-4)20(27-3)10-14(15)7-8-25(18)2/h5-6,9-12H,7-8H2,1-4H3
• InChIKey: ZCDOWZFDNZKPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282714
• PubChem CID: 71753956

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.00298
• LogD (pH = 7.4): 4.009821
• Log P: 4.0099087
• Molar Refractivity: 110.7834 cm^3
• Polarizability: 42.020893 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds