11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase ID: 226810
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc2c(OCCCO2)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H23NO6/c1-24-7-6-14-10-20-23(30-13-29-20)22(26-2)16(14)12-17(24)21(25)15-4-5-18-19(11-15)28-9-3-8-27-18/h4-5,10-12H,3,6-9,13H2,1-2H3
• InChIKey: XRDKYEFVPVIENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(3,4-dihydro-2H-1,5-benzodioxepine-7-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-(3,4-dihydro-2H-1,5-benzodioxepine-7-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: 164282720
• PubChem CID: 71753961

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6259646
• LogD (pH = 7.4): 2.628624
• Log P: 2.628658
• Molar Refractivity: 111.9337 cm^3
• Polarizability: 42.34194 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