2-(4-methoxyphenyl)-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: 222701
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(c(nc(o1)c1ccc(cc1)OC)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C#N
• InChI: InChI=1S/C22H20N4O3/c1-28-17-7-5-15(6-8-17)21-24-18(10-23)22(29-21)25-11-14-9-16(13-25)19-3-2-4-20(27)26(19)12-14/h2-8,14,16H,9,11-13H2,1H3
• InChIKey: WHAAZWMAWAOUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164278611
• PubChem CID: 39378402

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1345425
• LogD (pH = 7.4): 2.1345425
• Log P: 2.1345425
• Molar Refractivity: 119.5986 cm^3
• Polarizability: 40.882427 Å^3
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds