2-[(E)-2-(3-methoxyphenyl)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: 221972
• Molecular Formular: C24H22N4O3
• Molecular Mass: 414.45648
• Monoisotopic Mass: 414.16919058
• SMILES: c1(c(nc(o1)/C=C/c1cc(OC)ccc1)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1cccc(c1)/C=C/c1nc(c(o1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C#N
• InChI: InChI=1S/C24H22N4O3/c1-30-19-5-2-4-16(11-19)8-9-22-26-20(12-25)24(31-22)27-13-17-10-18(15-27)21-6-3-7-23(29)28(21)14-17/h2-9,11,17-18H,10,13-15H2,1H3/b9-8+
• InChIKey: JIOPSZRRPNIZIQ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(3-methoxyphenyl)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-(3-methoxyphenyl)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: 164277882
• PubChem CID: 39377491

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.674969
• LogD (pH = 7.4): 2.674969
• Log P: 2.674969
• Molar Refractivity: 119.3539 cm^3
• Polarizability: 43.79497 Å^3
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds