OJ1

1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one

Created:2019-06-25
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count63
Aromatic Bond Count23
2D diagram of OJ1

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Chemical Component Summary

Name1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one
Systematic Name (OpenEye OEToolkits)1-[4-[7-chloranyl-6-(2-fluoranyl-6-oxidanyl-phenyl)-4-phenyl-phthalazin-1-yl]piperazin-1-yl]propan-1-one
FormulaC27 H24 Cl F N4 O2
Molecular Weight490.956
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCC(N1CCN(CC1)c2c5c(c(nn2)c3ccccc3)cc(c4c(cccc4F)O)c(Cl)c5)=O
SMILESCACTVS3.385CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F
SMILESOpenEye OEToolkits2.0.7CCC(=O)N1CCN(CC1)c2c3cc(c(cc3c(nn2)c4ccccc4)c5c(cccc5F)O)Cl
Canonical SMILESCACTVS3.385 CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(=O)N1CCN(CC1)c2c3cc(c(cc3c(nn2)c4ccccc4)c5c(cccc5F)O)Cl
InChIInChI1.03 InChI=1S/C27H24ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h3-10,15-16,34H,2,11-14H2,1H3
InChIKeyInChI1.03 FAGFXCBADWXKSH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 145946108