2-(hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 164012
• Molecular Formular: C25H39NO3
• Molecular Mass: 401.58206
• Monoisotopic Mass: 401.29299411
• SMILES: c1c(cc2c(c1)nc(oc2=O)OCCCCCCCCCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCCCCCCCOc1nc2ccc(cc2c(=O)o1)C
• InChI: InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
• InChIKey: MVCQKIKWYUURMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: cetilistat
• Synonyms: 2-(Hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one; ATL 962; Cetilistat

Database IDs

• CAS Number: 282526-98-1
• PubChem SID: 162258147
• PubChem CID: 9952916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.26097
• LogD (pH = 7.4): 9.26097
• Log P: 9.26097
• Molar Refractivity: 121.4594 cm^3
• Polarizability: 46.64988 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White to Off-White Solid
• Melting Point: 74-76°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C280800

A novel pancreatic lipase inhibitor for the treatment of obesity in both diabetic and non-diabetic patients.

REFERENCES

• Yamada, Y. et al.: Horm. Metab. Res., 40, 539 (2008)
• Kopelman, P. et al.: Int. J. Obes., 31, 494 (2008)
• Kopelman, P. et al.: Obesity, 18, 108 (2008)