4-hydroxy-N-[2-(methylcarbamoyl)phenyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase ID: 188723
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1c(C(=O)NC)cccc1
• Canonical SMILES: CNC(=O)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C21H19N3O4/c1-22-19(26)13-8-2-3-10-15(13)23-20(27)16-18(25)14-9-4-6-12-7-5-11-24(17(12)14)21(16)28/h2-4,6,8-10,25H,5,7,11H2,1H3,(H,22,26)(H,23,27)
• InChIKey: IQDZZFZDBVETIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[2-(methylcarbamoyl)phenyl]-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[2-(methylcarbamoyl)phenyl]-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

Database IDs

• PubChem SID: 164244633
• PubChem CID: 54686428

CALCULATED PROPERTIES

• Acid pKa: 5.832722
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7724963
• LogD (pH = 7.4): 0.38220522
• Log P: 1.93798
• Molar Refractivity: 106.5247 cm^3
• Polarizability: 38.884933 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds