4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanenitrile

• ChemBase ID: 185802
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCCC#N)cccc1=O
• Canonical SMILES: N#CCCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H19N3O/c16-6-1-2-7-17-9-12-8-13(11-17)14-4-3-5-15(19)18(14)10-12/h3-5,12-13H,1-2,7-11H2
• InChIKey: SDLAAVSKTBAHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanenitrile
• IUPAC Traditional name: 4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanenitrile

Database IDs

• PubChem SID: 164241712
• PubChem CID: 1797907

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5251691
• LogD (pH = 7.4): -0.752035
• Log P: 0.16480045
• Molar Refractivity: 76.7413 cm^3
• Polarizability: 28.264507 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds