1-(5,6-dihydro-1,4-dioxin-2-yl)-2-[(7Z)-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]ethan-1-one

• ChemBase ID: 214980
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: C\1(=C\C(=O)C2=COCCO2)/c2cc3c(cc2CCN1)OCCCO3
• Canonical SMILES: O=C(C1=COCCO1)/C=C/1\NCCc2c1cc1OCCCOc1c2
• InChI: InChI=1S/C18H19NO5/c20-15(18-11-21-6-7-24-18)10-14-13-9-17-16(22-4-1-5-23-17)8-12(13)2-3-19-14/h8-11,19H,1-7H2/b14-10-
• InChIKey: CYSDVQCWYHISNH-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-dihydro-1,4-dioxin-2-yl)-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-(5,6-dihydro-1,4-dioxin-2-yl)-2-[(7Z)-2H,3H,4H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]ethanone

Database IDs

• PubChem SID: 164270890
• PubChem CID: 16405638

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.817246
• LogD (pH = 7.4): 0.821839
• Log P: 0.8218978
• Molar Refractivity: 90.194 cm^3
• Polarizability: 33.72807 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds