8FQ

~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1,2-dihydroisoindole-4-carboxamide

Created:2017-02-06
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count64
Aromatic Bond Count16
2D diagram of 8FQ
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Chemical Component Summary

Name~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1,2-dihydroisoindole-4-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{S})-4-(2-fluoranylethanimidoylamino)-1-(4-methoxy-1-methyl-benzimidazol-2-yl)butyl]-3-oxidanylidene-1,2-dihydroisoindole-4-carboxamide
FormulaC24 H27 F N6 O3
Molecular Weight466.508
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1cccc2n(C)c(nc12)[CH](CCCNC(=N)CF)NC(=O)c3cccc4CNC(=O)c34
SMILESOpenEye OEToolkits2.0.6Cn1c2cccc(c2nc1C(CCCNC(=N)CF)NC(=O)c3cccc4c3C(=O)NC4)OC
Canonical SMILESCACTVS3.385 COc1cccc2n(C)c(nc12)[C@H](CCCNC(=N)CF)NC(=O)c3cccc4CNC(=O)c34
Canonical SMILESOpenEye OEToolkits2.0.6 [H]/N=C(\CF)/NCCC[C@@H](c1nc2c(n1C)cccc2OC)NC(=O)c3cccc4c3C(=O)NC4
InChIInChI1.03 InChI=1S/C24H27FN6O3/c1-31-17-9-4-10-18(34-2)21(17)30-22(31)16(8-5-11-27-19(26)12-25)29-23(32)15-7-3-6-14-13-28-24(33)20(14)15/h3-4,6-7,9-10,16H,5,8,11-13H2,1-2H3,(H2,26,27)(H,28,33)(H,29,32)/t16-/m0/s1
InChIKeyInChI1.03 DMTSALXYYYZIBF-INIZCTEOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4214962
PubChem 134580796
ChEMBL CHEMBL4214962