OUY

methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate

Created: 2016-12-09
Last modified:  2017-08-02

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count51
Aromatic Bond Count12
2D diagram of OUY
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Chemical Component Summary

Namemethyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate
Systematic Name (OpenEye OEToolkits)methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate
FormulaC20 H18 F2 N4 O5
Molecular Weight432.378
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
SMILESOpenEye OEToolkits2.0.6COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O
Canonical SMILESCACTVS3.385 COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
Canonical SMILESOpenEye OEToolkits2.0.6 COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)NCc3ccc(cc3F)F)O
InChIInChI1.03 InChI=1S/C20H18F2N4O5/c1-31-15(27)5-2-10-6-13-17(23)16(20(29)26(30)18(13)24-8-10)19(28)25-9-11-3-4-12(21)7-14(11)22/h3-4,6-8,30H,2,5,9,23H2,1H3,(H,25,28)
InChIKeyInChI1.03 JVWFVALMCGSXOC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 117696953
ChEMBL CHEMBL4072381