8-(4-methoxybenzoyl)-7-methyl-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinoline

• ChemBase ID: 214755
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(C(=O)c2ccc(cc2)OC)C(c2c(cc3c(c2)OCCCO3)CC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCc2c(C1C)cc1c(c2)OCCCO1
• InChI: InChI=1S/C21H23NO4/c1-14-18-13-20-19(25-10-3-11-26-20)12-16(18)8-9-22(14)21(23)15-4-6-17(24-2)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3
• InChIKey: CEJHFPRKGBXNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methoxybenzoyl)-7-methyl-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinoline
• IUPAC Traditional name: 8-(4-methoxybenzoyl)-7-methyl-2H,3H,4H,7H,9H,10H-[1,4]dioxepino[2,3-g]isoquinoline

Database IDs

• PubChem SID: 164270665
• PubChem CID: 16405434

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8675952
• LogD (pH = 7.4): 2.867596
• Log P: 2.867596
• Molar Refractivity: 99.5568 cm^3
• Polarizability: 38.053226 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds