91S

(S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one

Created: 2017-03-27
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count17
2D diagram of 91S

Chemical Component Summary

Name (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one
Systematic Name (OpenEye OEToolkits)1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluoranyl-6-oxidanyl-phenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
FormulaC21 H19 Cl F2 N4 O2
Molecular Weight432.851
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1CCN(CC1)c2c3c(ncn2)c(F)c(c(c3)Cl)c4c(O)cccc4F)CC
SMILESCACTVS3.385CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(O)cccc4F
SMILESOpenEye OEToolkits2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(cccc4F)O)Cl
Canonical SMILESCACTVS3.385 CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(O)cccc4F
Canonical SMILESOpenEye OEToolkits2.0.6 CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(cccc4F)O)Cl
InChIInChI1.03 InChI=1S/C21H19ClF2N4O2/c1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29/h3-5,10-11,29H,2,6-9H2,1H3
InChIKeyInChI1.03 ICXZXYUITXWHGD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137181409