2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone

C20H21FN2O2 — CID 134489618

IUPAC2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone
SMILESO=C(CC1c2c(F)cccc2-c2cncn21)C12CCC(O)(CC1)CC2
InChIInChI=1S/C20H21FN2O2/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/h1-3,11-12,15,25H,4-10H2
InChIKeyQTJCLXJEVPJWPG-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.64
Rot. Bonds3

About 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone

2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone (PubChem CID 134489618) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone.

Molecular Properties

Compound Name2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone
PubChem CID134489618
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone
SMILESO=C(CC1c2c(F)cccc2-c2cncn21)C12CCC(O)(CC1)CC2
InChIInChI=1S/C20H21FN2O2/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/h1-3,11-12,15,25H,4-10H2
InChIKeyQTJCLXJEVPJWPG-UHFFFAOYSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone?
The IUPAC name of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone (CID 134489618) is 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone.
What is the SMILES notation for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone?
The canonical SMILES for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone is O=C(CC1c2c(F)cccc2-c2cncn21)C12CCC(O)(CC1)CC2.
What is the InChIKey of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone?
The InChIKey is QTJCLXJEVPJWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/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/h1-3,11-12,15,25H,4-10H2.
What are the key properties of 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone?
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone has a molecular weight of 340.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone is sourced from PubChem (CID 134489618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).