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

• ChemBase ID: 215189
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: C\1(=C\C(=O)c2ncccc2)/c2cc3c(cc2CCN1)OCCCO3
• Canonical SMILES: O=C(c1ccccn1)/C=C/1\NCCc2c1cc1OCCCOc1c2
• InChI: InChI=1S/C19H18N2O3/c22-17(15-4-1-2-6-20-15)12-16-14-11-19-18(23-8-3-9-24-19)10-13(14)5-7-21-16/h1-2,4,6,10-12,21H,3,5,7-9H2/b16-12-
• InChIKey: KJFWOWOKJVUSKE-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271099
• PubChem CID: 16405812

CALCULATED PROPERTIES

• Acid pKa: 16.2425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7080832
• LogD (pH = 7.4): 1.7132701
• Log P: 1.7133366
• Molar Refractivity: 91.8049 cm^3
• Polarizability: 34.595444 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds