1-(2,4-dimethoxyphenyl)-3-[(7Z)-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]propan-2-one

• ChemBase ID: 215256
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: C\1(=C\C(=O)Cc2c(cc(cc2)OC)OC)/c2cc3c(cc2CCN1)OCCCO3
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)/C=C/1\NCCc2c1cc1OCCCOc1c2
• InChI: InChI=1S/C23H25NO5/c1-26-18-5-4-16(21(13-18)27-2)10-17(25)12-20-19-14-23-22(28-8-3-9-29-23)11-15(19)6-7-24-20/h4-5,11-14,24H,3,6-10H2,1-2H3/b20-12-
• InChIKey: HVBUMURYPIQGDD-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxyphenyl)-3-[(7Z)-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]propan-2-one
• IUPAC Traditional name: 1-(2,4-dimethoxyphenyl)-3-[(7Z)-2H,3H,4H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]propan-2-one

Database IDs

• PubChem SID: 164271166
• PubChem CID: 16405870

CALCULATED PROPERTIES

• Acid pKa: 14.906522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6295726
• LogD (pH = 7.4): 2.6394155
• Log P: 2.6395423
• Molar Refractivity: 111.7161 cm^3
• Polarizability: 42.386864 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds