OJ3

(5-fluoro-1,3-dihydro-2H-isoindol-2-yl){4-hydroxy-3-[(2S)-2-hydroxy-5-phenylpentan-2-yl]phenyl}methanone

Created:2022-05-04
Last modified:  2022-12-28

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count18
2D diagram of OJ3
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(5-fluoro-1,3-dihydro-2H-isoindol-2-yl){4-hydroxy-3-[(2S)-2-hydroxy-5-phenylpentan-2-yl]phenyl}methanone
Systematic Name (OpenEye OEToolkits)(5-fluoranyl-1,3-dihydroisoindol-2-yl)-[4-oxidanyl-3-[(2~{S})-2-oxidanyl-5-phenyl-pentan-2-yl]phenyl]methanone
FormulaC26 H26 F N O3
Molecular Weight419.488
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(O)(CCCc1ccccc1)c1cc(ccc1O)C(=O)N1Cc2ccc(F)cc2C1
SMILESCACTVS3.385C[C](O)(CCCc1ccccc1)c2cc(ccc2O)C(=O)N3Cc4ccc(F)cc4C3
SMILESOpenEye OEToolkits2.0.7CC(CCCc1ccccc1)(c2cc(ccc2O)C(=O)N3Cc4ccc(cc4C3)F)O
Canonical SMILESCACTVS3.385 C[C@](O)(CCCc1ccccc1)c2cc(ccc2O)C(=O)N3Cc4ccc(F)cc4C3
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@](CCCc1ccccc1)(c2cc(ccc2O)C(=O)N3Cc4ccc(cc4C3)F)O
InChIInChI1.03 InChI=1S/C26H26FNO3/c1-26(31,13-5-8-18-6-3-2-4-7-18)23-15-19(10-12-24(23)29)25(30)28-16-20-9-11-22(27)14-21(20)17-28/h2-4,6-7,9-12,14-15,29,31H,5,8,13,16-17H2,1H3/t26-/m0/s1
InChIKeyInChI1.03 CRJBRLBNXARYEQ-SANMLTNESA-N

Related Resource References

Resource NameReference
PubChem 166175730