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851728-60-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:128904 http://www.chembase.cn/molecule-128904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
851728-60-4
PubChem SID
162223206
PubChem CID
11316919
Chemspider ID
9491886
Wikipedia Title
PF-514273

DATA SOURCES

DATA SOURCES

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TRC
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.903425  LogD (pH = 7.4) 4.903425 
Log P 4.903425  Molar Refractivity 111.6192 cm3
Polarizability 43.554634 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
158-160°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - P293900 external link
A novel, bicyclic lactam-based cannabinoid-1 receptor antagonist for the treatment of obesity.

REFERENCES

REFERENCES

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  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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