1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol

C18H21FN2O3 — CID 118633334

IUPAC1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol
SMILESOC1CCC(O)(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C18H21FN2O3/c19-13-3-1-2-12-15-9-20-10-21(15)14(17(12)13)8-16(23)18(24)6-4-11(22)5-7-18/h1-3,9-11,14,16,22-24H,4-8H2
InChIKeyYJDIREFMZRNKJT-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.01
Rot. Bonds3

About 1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol

1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol (PubChem CID 118633334) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol
PubChem CID118633334
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol
SMILESOC1CCC(O)(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C18H21FN2O3/c19-13-3-1-2-12-15-9-20-10-21(15)14(17(12)13)8-16(23)18(24)6-4-11(22)5-7-18/h1-3,9-11,14,16,22-24H,4-8H2
InChIKeyYJDIREFMZRNKJT-UHFFFAOYSA-N
XLogP2.01
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol?
The IUPAC name of 1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol (CID 118633334) is 1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol.
What is the SMILES notation for 1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol?
The canonical SMILES for 1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol is OC1CCC(O)(C(O)CC2c3c(F)cccc3-c3cncn32)CC1.
What is the InChIKey of 1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol?
The InChIKey is YJDIREFMZRNKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c19-13-3-1-2-12-15-9-20-10-21(15)14(17(12)13)8-16(23)18(24)6-4-11(22)5-7-18/h1-3,9-11,14,16,22-24H,4-8H2.
What are the key properties of 1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol?
1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol has a molecular weight of 332.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol is sourced from PubChem (CID 118633334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).