XZ4

methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

Created: 2017-04-11
Last modified:  2017-08-02

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count52
Aromatic Bond Count12
2D diagram of XZ4
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Chemical Component Summary

Namemethyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
Systematic Name (OpenEye OEToolkits)methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
FormulaC20 H18 F2 N4 O6
Molecular Weight448.377
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13
SMILESOpenEye OEToolkits2.0.6COc1ccc2c(n1)N(C(=O)C(=C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O
Canonical SMILESCACTVS3.385 COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13
Canonical SMILESOpenEye OEToolkits2.0.6 COc1ccc2c(n1)N(C(=O)C(=C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O
InChIInChI1.03 InChI=1S/C20H18F2N4O6/c1-31-14-6-5-12-17(23-9-15(27)32-2)16(20(29)26(30)18(12)25-14)19(28)24-8-10-3-4-11(21)7-13(10)22/h3-7,23,30H,8-9H2,1-2H3,(H,24,28)
InChIKeyInChI1.03 NXNKYHOHXLLTIR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 117696735
ChEMBL CHEMBL4105456