2-[(E)-2-(furan-2-yl)ethenyl]-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: 221955
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c1(c(nc(o1)/C=C/c1occc1)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/c1ccco1
• InChI: InChI=1S/C21H18N4O3/c22-10-17-21(28-19(23-17)7-6-16-3-2-8-27-16)24-11-14-9-15(13-24)18-4-1-5-20(26)25(18)12-14/h1-8,14-15H,9,11-13H2/b7-6+
• InChIKey: ZCHLJLBIPFVJIH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(furan-2-yl)ethenyl]-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-[(E)-2-(furan-2-yl)ethenyl]-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: 164277865
• PubChem CID: 39377471

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8928868
• LogD (pH = 7.4): 1.8928868
• Log P: 1.8928868
• Molar Refractivity: 105.2816 cm^3
• Polarizability: 38.17034 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds