(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-{7-methylidene-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}prop-2-en-1-one

• ChemBase ID: 215761
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: N1(C(=C)c2c(cc3c(c2)OCCCO3)CC1)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1=C)cc1c(c2)OCCCO1)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21NO5/c1-15-18-13-22-21(26-9-2-10-27-22)12-17(18)7-8-24(15)23(25)6-4-16-3-5-19-20(11-16)29-14-28-19/h3-6,11-13H,1-2,7-10,14H2/b6-4+
• InChIKey: KXEWUXAHUBCPGM-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-{7-methylidene-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-1-{7-methylidene-2H,3H,4H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164271671
• PubChem CID: 7097357

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9573889
• LogD (pH = 7.4): 2.9573889
• Log P: 2.9573889
• Molar Refractivity: 108.9501 cm^3
• Polarizability: 41.565163 Å^3
• Polar Surface Area: 57.23 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds