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

• ChemBase ID: 222750
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: c1(c(nc(o1)/C=C/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)/C=C/c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c24-12-19-23(29-21(25-19)10-9-16-5-2-1-3-6-16)26-13-17-11-18(15-26)20-7-4-8-22(28)27(20)14-17/h1-10,17-18H,11,13-15H2/b10-9+
• InChIKey: FYAGZLQIDRNOSJ-MDZDMXLPSA-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-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile

Database IDs

• PubChem SID: 164278660
• PubChem CID: 39378471

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8326402
• LogD (pH = 7.4): 2.8326402
• Log P: 2.8326402
• Molar Refractivity: 112.8907 cm^3
• Polarizability: 41.269974 Å^3
• Polar Surface Area: 73.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds