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

• ChemBase ID: 194261
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(c(nc(o1)C)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
• InChI: InChI=1S/C16H16N4O2/c1-10-18-13(6-17)16(22-10)19-7-11-5-12(9-19)14-3-2-4-15(21)20(14)8-11/h2-4,11-12H,5,7-9H2,1H3
• InChIKey: NVXAICLSQVLSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(1R,9S)-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-methyl-5-[(1R,9S)-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: 164250171
• PubChem CID: 906754

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39050815
• LogD (pH = 7.4): 0.39050817
• Log P: 0.39050817
• Molar Refractivity: 82.4745 cm^3
• Polarizability: 29.89142 Å^3
• Polar Surface Area: 73.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds