7BK

2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile

Created:2016-09-29
Last modified:  2016-12-21

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count1
Bond Count46
Aromatic Bond Count12
2D diagram of 7BK

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Chemical Component Summary

Name2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
FormulaC20 H19 F N2 O2
Molecular Weight338.375
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
SMILESOpenEye OEToolkits2.0.6CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3
Canonical SMILESCACTVS3.385 C[C@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3
InChIInChI1.03 InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m0/s1
InChIKeyInChI1.03 WMVNTKWNIVSPIC-FQEVSTJZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3924430
PubChem 122707118
ChEMBL CHEMBL3924430