F48

3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile

Created: 2018-05-24
Last modified:  2018-06-27

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count52
Aromatic Bond Count19
2D diagram of F48
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Chemical Component Summary

Name3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile
Systematic Name (OpenEye OEToolkits)3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile
FormulaC21 H21 N5 O
Molecular Weight359.424
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N#CCCc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
SMILESOpenEye OEToolkits2.0.6c1cc(oc1CCC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4
Canonical SMILESCACTVS3.385 N#CCCc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(oc1CCC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4
InChIInChI1.03 InChI=1S/C21H21N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h8-10,12-14H,1-7H2,(H,23,24)
InChIKeyInChI1.03 PLKGAHIHTTYWEV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4127590
PubChem 134611728
ChEMBL CHEMBL4127590