6WF

14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2(7),3,5,8,13,16-heptaene

Created:2016-07-11
Last modified:  2017-07-19

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count0
Bond Count45
Aromatic Bond Count11
2D diagram of 6WF
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Chemical Component Summary

Name14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2(7),3,5,8,13,16-heptaene
FormulaC17 H18 Fe N3 O S
Molecular Weight368.254
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C1CCN(CC1)C2=[S-][Fe]3Oc4ccc5ccccc5c4C=[N+]3N2
SMILESOpenEye OEToolkits2.0.5c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4O3)N5CCCCC5
Canonical SMILESCACTVS3.385 C1CCN(CC1)C2=[S-][Fe]3Oc4ccc5ccccc5c4C=[N+]3N2
Canonical SMILESOpenEye OEToolkits2.0.5 c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4O3)N5CCCCC5
InChIInChI1.03 InChI=1S/C17H19N3OS.Fe/c21-16-9-8-13-6-2-3-7-14(13)15(16)12-18-19-17(22)20-10-4-1-5-11-20;/h2-3,6-9,12,21H,1,4-5,10-11H2,(H,19,22);/q;+1/p-1/b18-12+;
InChIKeyInChI1.03 XLACDVBHSFVMPE-XMMWENQYSA-M