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

• ChemBase ID: 222872
• Molecular Formular: C20H18BrNO4
• Molecular Mass: 416.26522
• Monoisotopic Mass: 415.04192006
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(cc1)Br
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C20H18BrNO4/c1-22-8-7-13-9-17-20(26-11-25-17)19(24-2)15(13)10-16(22)18(23)12-3-5-14(21)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: MSBUDITZCQPFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(4-bromobenzoyl)-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-(4-bromobenzoyl)-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: 164278782
• PubChem CID: 45490535

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8195257
• LogD (pH = 7.4): 3.8242576
• Log P: 3.8243184
• Molar Refractivity: 103.7337 cm^3
• Polarizability: 38.950466 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds