8-(2,6-dimethoxybenzoyl)-7-methylidene-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinoline

• ChemBase ID: 215000
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: N1(C(=O)c2c(OC)cccc2OC)C(=C)c2c(cc3c(c2)OCCCO3)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCc2c(C1=C)cc1c(c2)OCCCO1)OC
• InChI: InChI=1S/C22H23NO5/c1-14-16-13-20-19(27-10-5-11-28-20)12-15(16)8-9-23(14)22(24)21-17(25-2)6-4-7-18(21)26-3/h4,6-7,12-13H,1,5,8-11H2,2-3H3
• InChIKey: UFVNWWUTLIVSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,6-dimethoxybenzoyl)-7-methylidene-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinoline
• IUPAC Traditional name: 8-(2,6-dimethoxybenzoyl)-7-methylidene-2H,3H,4H,9H,10H-[1,4]dioxepino[2,3-g]isoquinoline

Database IDs

• PubChem SID: 164270910
• PubChem CID: 7097111

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5135555
• LogD (pH = 7.4): 2.5135555
• Log P: 2.5135555
• Molar Refractivity: 106.3639 cm^3
• Polarizability: 40.413727 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds