(10S)-10-amino-8-methyl-8-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-9-one

• ChemBase ID: 160014
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: c12[C@@H](C(=O)N(c3c(c1cccc2)cccc3)C)N
• Canonical SMILES: N[C@@H]1C(=O)N(C)c2c(c3c1cccc3)cccc2
• InChI: InChI=1S/C15H14N2O/c1-17-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14(16)15(17)18/h2-9,14H,16H2,1H3/t14-/m0/s1
• InChIKey: SWCIHHYNMAJVKX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-10-amino-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: (10S)-10-amino-8-methyl-8-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-9-one
• Synonyms: (7S)-7-Amino-5,7-dihydro-5-methyl-6H-dibenz[b,d]azepin-6-one

Database IDs

• CAS Number: 365242-16-6
• PubChem SID: 162254149
• PubChem CID: 59100698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51402533
• LogD (pH = 7.4): 1.1758478
• Log P: 1.7613014
• Molar Refractivity: 70.8327 cm^3
• Polarizability: 28.854988 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Beige Thick Gel

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A604895

A major component 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)