F4B

(~{E})-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]prop-2-enenitrile

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

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count50
Aromatic Bond Count19
2D diagram of F4B
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Chemical Component Summary

Name(~{E})-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]prop-2-enenitrile
Systematic Name (OpenEye OEToolkits)(~{E})-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]prop-2-enenitrile
FormulaC21 H19 N5 O
Molecular Weight357.408
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N#CC=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
SMILESOpenEye OEToolkits2.0.6c1cc(oc1C=CC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4
Canonical SMILESCACTVS3.385 N#C/C=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(oc1/C=C/C#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4
InChIInChI1.03 InChI=1S/C21H19N5O/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/h4,7-10,12-14H,1-3,5-6H2,(H,23,24)/b7-4+
InChIKeyInChI1.03 UUVPPNMLZDVPOR-QPJJXVBHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4128266
PubChem 134611727
ChEMBL CHEMBL4128266