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

• ChemBase ID: 222127
• Molecular Formular: C21H17ClN4O2
• Molecular Mass: 392.83828
• Monoisotopic Mass: 392.10400348
• SMILES: c1(c(nc(o1)c1cc(Cl)ccc1)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)c1cccc(c1)Cl
• InChI: InChI=1S/C21H17ClN4O2/c22-16-4-1-3-14(8-16)20-24-17(9-23)21(28-20)25-10-13-7-15(12-25)18-5-2-6-19(27)26(18)11-13/h1-6,8,13,15H,7,10-12H2
• InChIKey: CUNGKBWAIPDNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278037
• PubChem CID: 39377680

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8962584
• LogD (pH = 7.4): 2.8962584
• Log P: 2.8962584
• Molar Refractivity: 117.9402 cm^3
• Polarizability: 40.2441 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