BR1

(1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol

Created:2013-02-14
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count1
Bond Count54
Aromatic Bond Count17
2D diagram of BR1

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Chemical Component Summary

Name(1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol
Synonyms1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one, bound form
Systematic Name (OpenEye OEToolkits)(1S)-1-[5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl]-7-phenyl-heptan-1-ol
FormulaC22 H25 Br N2 O2
Molecular Weight429.35
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01BrCc1ccc(nc1)c2oc(nc2)C(O)CCCCCCc3ccccc3
SMILESCACTVS3.370O[CH](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccc(cn3)CBr)O
Canonical SMILESCACTVS3.370 O[C@@H](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)CCCCCC[C@@H](c2ncc(o2)c3ccc(cn3)CBr)O
InChIInChI1.03 InChI=1S/C22H25BrN2O2/c23-14-18-12-13-19(24-15-18)21-16-25-22(27-21)20(26)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15-16,20,26H,1-2,4,7-8,11,14H2/t20-/m0/s1
InChIKeyInChI1.03 LMYCIAKTMGFSLZ-FQEVSTJZSA-N

Related Resource References

Resource NameReference
PubChem 137349020