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

• ChemBase ID: 188581
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C15H16N2O3/c1-2-16-14(19)11-13(18)10-7-3-5-9-6-4-8-17(12(9)10)15(11)20/h3,5,7,18H,2,4,6,8H2,1H3,(H,16,19)
• InChIKey: NWLDZKPMUQSIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244491
• PubChem CID: 54676092

CALCULATED PROPERTIES

• Acid pKa: 6.318642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49160782
• LogD (pH = 7.4): -0.55536574
• Log P: 0.5529032
• Molar Refractivity: 75.7398 cm^3
• Polarizability: 28.303123 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Rotamers (1:7)
• Classification: Rare Derivatives of Natural Compounds