4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol

C20H23FN2O2 — CID 122628163

IUPAC4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol
SMILESOC(CC1c2c(F)cccc2-c2cncn21)C12CCC(O)(CC1)CC2
InChIInChI=1S/C20H23FN2O2/c21-14-3-1-2-13-16-11-22-12-23(16)15(18(13)14)10-17(24)19-4-7-20(25,8-5-19)9-6-19/h1-3,11-12,15,17,24-25H,4-10H2
InChIKeyIUJILQYRZOXDQY-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.43
Rot. Bonds3

About 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol

4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol (PubChem CID 122628163) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol.

Molecular Properties

Compound Name4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol
PubChem CID122628163
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol
SMILESOC(CC1c2c(F)cccc2-c2cncn21)C12CCC(O)(CC1)CC2
InChIInChI=1S/C20H23FN2O2/c21-14-3-1-2-13-16-11-22-12-23(16)15(18(13)14)10-17(24)19-4-7-20(25,8-5-19)9-6-19/h1-3,11-12,15,17,24-25H,4-10H2
InChIKeyIUJILQYRZOXDQY-UHFFFAOYSA-N
XLogP3.43
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol?
The IUPAC name of 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol (CID 122628163) is 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol.
What is the SMILES notation for 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol?
The canonical SMILES for 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol is OC(CC1c2c(F)cccc2-c2cncn21)C12CCC(O)(CC1)CC2.
What is the InChIKey of 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol?
The InChIKey is IUJILQYRZOXDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-14-3-1-2-13-16-11-22-12-23(16)15(18(13)14)10-17(24)19-4-7-20(25,8-5-19)9-6-19/h1-3,11-12,15,17,24-25H,4-10H2.
What are the key properties of 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol?
4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol has a molecular weight of 342.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]bicyclo[2.2.2]octan-1-ol is sourced from PubChem (CID 122628163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).