7BW

5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile

Created:2016-09-30
Last modified:  2016-12-21

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count0
Bond Count38
Aromatic Bond Count6
2D diagram of 7BW

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Chemical Component Summary

Name5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile
FormulaC15 H17 F N2 O2
Molecular Weight276.306
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1
SMILESOpenEye OEToolkits2.0.6CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)C
Canonical SMILESCACTVS3.385 CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1
Canonical SMILESOpenEye OEToolkits2.0.6 CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)C
InChIInChI1.03 InChI=1S/C15H17FN2O2/c1-15(2)8-14(19)18(10-15)5-6-20-12-3-4-13(16)11(7-12)9-17/h3-4,7H,5-6,8,10H2,1-2H3
InChIKeyInChI1.03 GRUADGBFIDAGDY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 122707116
ChEMBL CHEMBL3975283