N-(2-bromo-4-methylphenyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 192762
• Molecular Formular: C19H15BrN2O3
• Molecular Mass: 399.238
• Monoisotopic Mass: 398.02660435
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1c(cc(cc1)C)Br
• Canonical SMILES: Cc1ccc(c(c1)Br)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C19H15BrN2O3/c1-10-5-6-14(13(20)9-10)21-18(24)15-17(23)12-4-2-3-11-7-8-22(16(11)12)19(15)25/h2-6,9,23H,7-8H2,1H3,(H,21,24)
• InChIKey: MWYIDQFADMDHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-methylphenyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC Traditional name: N-(2-bromo-4-methylphenyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

Database IDs

• PubChem SID: 164248672
• PubChem CID: 54676418

CALCULATED PROPERTIES

• Acid pKa: 5.5508366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7754853
• LogD (pH = 7.4): 1.239219
• Log P: 3.051269
• Molar Refractivity: 100.6126 cm^3
• Polarizability: 36.906475 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds