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

• ChemBase ID: 214833
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: C\1(=C\C(=O)c2cc(c(cc2)OC)OC)/c2cc3c(cc2CCN1)OCCCO3
• Canonical SMILES: COc1ccc(cc1OC)C(=O)/C=C/1\NCCc2c1cc1OCCCOc1c2
• InChI: InChI=1S/C22H23NO5/c1-25-19-5-4-15(11-20(19)26-2)18(24)13-17-16-12-22-21(27-8-3-9-28-22)10-14(16)6-7-23-17/h4-5,10-13,23H,3,6-9H2,1-2H3/b17-13-
• InChIKey: WQQJUEHQRDLBOL-LGMDPLHJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270743
• PubChem CID: 16405504

CALCULATED PROPERTIES

• Acid pKa: 17.433031
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2131748
• LogD (pH = 7.4): 2.2296026
• Log P: 2.2298162
• Molar Refractivity: 107.2602 cm^3
• Polarizability: 40.530598 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds