5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-phenyl-1,3-oxazole-4-carbonitrile

• ChemBase ID: 222054
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c1(c(nc(o1)c1ccccc1)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: N#Cc1nc(oc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c22-10-17-21(27-20(23-17)15-5-2-1-3-6-15)24-11-14-9-16(13-24)18-7-4-8-19(26)25(18)12-14/h1-8,14,16H,9,11-13H2
• InChIKey: PUPYVQUSVVSGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-2-phenyl-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-2-phenyl-1,3-oxazole-4-carbonitrile

Database IDs

• PubChem SID: 164277964
• PubChem CID: 39377602

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2922137
• LogD (pH = 7.4): 2.2922137
• Log P: 2.2922137
• Molar Refractivity: 113.1354 cm^3
• Polarizability: 38.35866 Å^3
• Polar Surface Area: 73.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds