11-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase ID: 226727
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO6/c1-23-6-5-13-9-19-22(29-12-28-19)21(25-2)15(13)11-16(23)20(24)14-3-4-17-18(10-14)27-8-7-26-17/h3-4,9-11H,5-8,12H2,1-2H3
• InChIKey: FDALDBOPGSYOKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC Traditional name: 11-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene

Database IDs

• PubChem SID: 164282637
• PubChem CID: 71753881

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.5660174
• LogD (pH = 7.4): 2.5686643
• Log P: 2.5686982
• Molar Refractivity: 107.0683 cm^3
• Polarizability: 40.506542 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds