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

C18H19FN2O2 — CID 70874603

IUPAC4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one
SMILESO=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C18H19FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-11,15,17,23H,4-8H2
InChIKeyOYGJBQURZPTNSK-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.10
Rot. Bonds3

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

4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one (PubChem CID 70874603) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one
PubChem CID70874603
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one
SMILESO=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C18H19FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-11,15,17,23H,4-8H2
InChIKeyOYGJBQURZPTNSK-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
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]cyclohexan-1-one?
The IUPAC name of 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one (CID 70874603) is 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one?
The canonical SMILES for 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one is O=C1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1.
What is the InChIKey of 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one?
The InChIKey is OYGJBQURZPTNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-11,15,17,23H,4-8H2.
What are the key properties of 4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one?
4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexan-1-one has a molecular weight of 314.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 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]cyclohexan-1-one is sourced from PubChem (CID 70874603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).