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

• ChemBase ID: 215497
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: C\1(=C\C(=O)C2CCC2)/c2cc3c(cc2CCN1)OCCCO3
• Canonical SMILES: O=C(C1CCC1)/C=C/1\NCCc2c1cc1OCCCOc1c2
• InChI: InChI=1S/C18H21NO3/c20-16(12-3-1-4-12)11-15-14-10-18-17(21-7-2-8-22-18)9-13(14)5-6-19-15/h9-12,19H,1-8H2/b15-11-
• InChIKey: FWNLLZGEVJLCET-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271407
• PubChem CID: 16406077

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3346155
• LogD (pH = 7.4): 2.3447788
• Log P: 2.34491
• Molar Refractivity: 86.068 cm^3
• Polarizability: 32.550884 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds