Structural Complex
Chemical ID: 6WF
IUPAC Name: 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
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1\c2c([O-]->[Fe]3/[S]=C(\N/[N]->3=1)N1CCCCC1)ccc1ccccc21
InChI: 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);/p-1/b18-12+;
InChI Key: IJGDMWYZTDFOSP-XMMWENQYSA-M
Physiochemical Descriptor:
Formula: C17 H18 Cl2 Fe N3 O S
Molecular weight: 439.160
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 25
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C17H19N3OS.2ClH.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);2*1H;/q;;;+3/p-3/b18-12+;;;
InChIKey InChI 1.06 XUPBCQROGZKIIU-KMDBKMSFSA-K
SMILES_CANONICAL CACTVS 3.385 Cl[Fe]12(Cl)Oc3ccc4ccccc4c3C=[N+]1NC(=[S-]2)N5CCCCC5
SMILES CACTVS 3.385 Cl[Fe]12(Cl)Oc3ccc4ccccc4c3C=[N+]1NC(=[S-]2)N5CCCCC5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4(O3)(Cl)Cl)N5CCCCC5
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc2c(c1)ccc3c2C=[N+]4NC(=[S-][Fe]4(O3)(Cl)Cl)N5CCCCC5
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