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

• ChemBase ID: 215600
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C\1(=C\C(=O)C2CCCC2)/c2cc3c(cc2CCN1)OCCCO3
• Canonical SMILES: O=C(C1CCCC1)/C=C/1\NCCc2c1cc1OCCCOc1c2
• InChI: InChI=1S/C19H23NO3/c21-17(13-4-1-2-5-13)12-16-15-11-19-18(22-8-3-9-23-19)10-14(15)6-7-20-16/h10-13,20H,1-9H2/b16-12-
• InChIKey: RQNKEKBQNQLHBW-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271510
• PubChem CID: 16406172

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.779184
• LogD (pH = 7.4): 2.7893476
• Log P: 2.7894788
• Molar Refractivity: 90.669 cm^3
• Polarizability: 34.391315 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