8-methyl-8-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-9-one

• ChemBase ID: 167672
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: c12CC(=O)N(c3c(c1cccc2)cccc3)C
• Canonical SMILES: CN1C(=O)Cc2c(c3c1cccc3)cccc2
• InChI: InChI=1S/C15H13NO/c1-16-14-9-5-4-8-13(14)12-7-3-2-6-11(12)10-15(16)17/h2-9H,10H2,1H3
• InChIKey: VLYOZVMUFWIJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-9-one
• IUPAC Traditional name: 8-methyl-8-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-9-one
• Synonyms: 5,7-Dihydro-5-methyl-6H-dibenz[b,d]azepin-6-one

Database IDs

• CAS Number: 209984-30-5
• PubChem SID: 162261805
• PubChem CID: 46856420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5833416
• LogD (pH = 7.4): 2.5833416
• Log P: 2.5833416
• Molar Refractivity: 67.837 cm^3
• Polarizability: 27.342278 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D449335

An intermediate in the production of γ-secretase inhibitors.

REFERENCES

• Fauq, A., et al.: Bioorg. Med. Chem. Lett., 17, 6392 (2007)
• Peters, J., et al.: Bioorg. Med. Chem. Lett., 17, 5918 (2007)