2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-2H,5H,6H,7H,8H-pyrazolo[3,4-f][1,4]oxazepin-8-one

• ChemBase ID: 128904
• Molecular Formular: C21H17Cl2F2N3O2
• Molecular Mass: 452.2813864
• Monoisotopic Mass: 451.0665886
• SMILES: Clc1ccc(c2n(nc3C(=O)N(CCOc23)CC(F)(F)C)c2ccccc2Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)c1c2OCCN(C(=O)c2nn1c1ccccc1Cl)CC(F)(F)C
• InChI: InChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3
• InChIKey: FJMQJSUOOGOWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-2H,5H,6H,7H,8H-pyrazolo[3,4-f][1,4]oxazepin-8-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5H,6H-pyrazolo[3,4-f][1,4]oxazepin-8-one
• Synonyms: 2-(2-Chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-6,7-dihydro-2H-pyrazolo[3,4-f][1,4]oxazepin-8(5H)-one; PF 514273; PF-514273

Database IDs

• CAS Number: 851728-60-4
• PubChem SID: 162223206
• PubChem CID: 11316919
• Chemspider ID: 9491886
• Wikipedia Title: PF-514273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.903425
• LogD (pH = 7.4): 4.903425
• Log P: 4.903425
• Molar Refractivity: 111.6192 cm^3
• Polarizability: 43.554634 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 158-160°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P293900

A novel, bicyclic lactam-based cannabinoid-1 receptor antagonist for the treatment of obesity.

REFERENCES

• Hao, S., et al.: Eur. J. Pharmacol., 392, 147 (2000)
• Kershaw, E., et al.: J. Clin. Endocrinol. Metab., 89, 2548 (2000)
• Engeli, S., et al.: Diabetes, 54, 2838 (2000)
• Lin, L., et al.: J. Med. Chem., 49, 7584 (2000)