7CR

[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

Created: 2016-10-05
Last modified:  2017-08-16

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count58
Aromatic Bond Count12
2D diagram of 7CR
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Chemical Component Summary

Name[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
Systematic Name (OpenEye OEToolkits)[3,5-bis(chloranyl)phenyl]methyl 4-[(3~{R})-3-oxidanyl-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
FormulaC22 H23 Cl2 N3 O5
Molecular Weight480.341
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[CH](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1C(CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2
Canonical SMILESCACTVS3.385 O[C@H](CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c3ccc4NC(=O)Oc4c3
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc2c(cc1[C@@H](CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)O)OC(=O)N2
InChIInChI1.03 InChI=1S/C22H23Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12,19,28H,3-8,13H2,(H,25,29)/t19-/m1/s1
InChIKeyInChI1.03 JESONUJDGUUYLO-LJQANCHMSA-N

Related Resource References

Resource NameReference
PubChem 129318947