2-[(12S)-5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraen-13-yl]acetonitrile

• ChemBase ID: 185503
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c12n3c4c(c(=O)c1CC[C@@H]2N(CC3)CC#N)cc(cc4)C
• Canonical SMILES: N#CCN1CCn2c3[C@@H]1CCc3c(=O)c1c2ccc(c1)C
• InChI: InChI=1S/C17H17N3O/c1-11-2-4-14-13(10-11)17(21)12-3-5-15-16(12)20(14)9-8-19(15)7-6-18/h2,4,10,15H,3,5,7-9H2,1H3/t15-/m0/s1
• InChIKey: OKSRFBBVDPIMHK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(12S)-5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraen-13-yl]acetonitrile
• IUPAC Traditional name: 2-[(12S)-5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraen-13-yl]acetonitrile

Database IDs

• PubChem SID: 164241413
• PubChem CID: 744852

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9519411
• LogD (pH = 7.4): 1.9539282
• Log P: 1.9539536
• Molar Refractivity: 83.3759 cm^3
• Polarizability: 30.63482 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds