JG1

7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one

Created:2010-12-03
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count48
Aromatic Bond Count18
2D diagram of JG1

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Chemical Component Summary

Name7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one
Systematic Name (OpenEye OEToolkits)7-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)heptan-1-one
FormulaC20 H21 N3 O2
Molecular Weight335.4
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1nnc(o1)c2ncccc2)CCCCCCc3ccccc3
SMILESCACTVS3.370O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)CCCCCCC(=O)c2nnc(o2)c3ccccn3
Canonical SMILESCACTVS3.370 O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc(cc1)CCCCCCC(=O)c2nnc(o2)c3ccccn3
InChIInChI1.03 InChI=1S/C20H21N3O2/c24-18(14-7-2-1-4-10-16-11-5-3-6-12-16)20-23-22-19(25-20)17-13-8-9-15-21-17/h3,5-6,8-9,11-13,15H,1-2,4,7,10,14H2
InChIKeyInChI1.03 BYQFWIOGPFHXFV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL178398
PubChem 11484453
ChEMBL CHEMBL178398