N-(4-{2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl}phenyl)acetamide

• ChemBase ID: 227890
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n12c([C@@H]3CN(CC(=O)c4ccc(NC(=O)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O3/c1-14(25)22-18-7-5-16(6-8-18)20(26)13-23-10-15-9-17(12-23)19-3-2-4-21(27)24(19)11-15/h2-8,15,17H,9-13H2,1H3,(H,22,25)
• InChIKey: IADAVUHJHCCODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetyl}phenyl)acetamide

Database IDs

• PubChem SID: 164283800
• PubChem CID: 71755009

CALCULATED PROPERTIES

• Acid pKa: 13.766766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8679551
• LogD (pH = 7.4): 0.44673195
• Log P: 0.57312703
• Molar Refractivity: 106.9877 cm^3
• Polarizability: 39.268066 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds