9-bromo-4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11(16),12,14-pentaene-6,8-dione

• ChemBase ID: 184479
• Molecular Formular: C19H18BrNO2
• Molecular Mass: 372.25572
• Monoisotopic Mass: 371.05209082
• SMILES: c12c(n3c(c(c1=O)Br)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(=O)c(c1n2CCc2c1cccc2)Br
• InChI: InChI=1S/C19H18BrNO2/c1-19(2)9-13-15(14(22)10-19)18(23)16(20)17-12-6-4-3-5-11(12)7-8-21(13)17/h3-6H,7-10H2,1-2H3
• InChIKey: JXDMAJUUBXIIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-bromo-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11(16),12,14-pentaene-6,8-dione
• IUPAC Traditional name: 9-bromo-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11(16),12,14-pentaene-6,8-dione

Database IDs

• PubChem SID: 164240389
• PubChem CID: 11090029

CALCULATED PROPERTIES

• Acid pKa: 19.773163
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.840857
• LogD (pH = 7.4): 3.8408575
• Log P: 3.8408575
• Molar Refractivity: 96.729 cm^3
• Polarizability: 35.53094 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds