HZK

(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide

Created: 2019-01-08
Last modified:  2019-05-01

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count52
Aromatic Bond Count12
2D diagram of HZK
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Chemical Component Summary

Name(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide
FormulaC21 H19 Cl F N3 O4
Molecular Weight431.845
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[C]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1N3CCC(C3=O)(C(=O)NCc4cc(cc(c4)Cl)F)O)CCC(=O)N2
Canonical SMILESCACTVS3.385 O[C@@]1(CCN(C1=O)c2ccc3NC(=O)CCc3c2)C(=O)NCc4cc(F)cc(Cl)c4
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc2c(cc1N3CC[C@@](C3=O)(C(=O)NCc4cc(cc(c4)Cl)F)O)CCC(=O)N2
InChIInChI1.03 InChI=1S/C21H19ClFN3O4/c22-14-7-12(8-15(23)10-14)11-24-19(28)21(30)5-6-26(20(21)29)16-2-3-17-13(9-16)1-4-18(27)25-17/h2-3,7-10,30H,1,4-6,11H2,(H,24,28)(H,25,27)/t21-/m0/s1
InChIKeyInChI1.03 RMWSKRBLJAUOOY-NRFANRHFSA-N

Related Resource References

Resource NameReference
PubChem 89893622