4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one

C18H18ClFN2O — CID 118916919

IUPAC4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one
SMILESO=C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C18H18ClFN2O/c19-14-3-1-2-13-16-10-21-11-22(16)15(17(13)14)6-9-18(20)7-4-12(23)5-8-18/h1-3,10-11,15H,4-9H2
InChIKeyHEPSPYARRJKORI-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.74
Rot. Bonds3

About 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one

4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one (PubChem CID 118916919) has the molecular formula C18H18ClFN2O and a molecular weight of 332.81 g/mol. Its IUPAC name is 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one.

Molecular Properties

Compound Name4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one
PubChem CID118916919
Molecular FormulaC18H18ClFN2O
Molecular Weight332.81 g/mol
Exact Mass332.11
IUPAC Name4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one
SMILESO=C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C18H18ClFN2O/c19-14-3-1-2-13-16-10-21-11-22(16)15(17(13)14)6-9-18(20)7-4-12(23)5-8-18/h1-3,10-11,15H,4-9H2
InChIKeyHEPSPYARRJKORI-UHFFFAOYSA-N
XLogP4.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one?
The IUPAC name of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one (CID 118916919) is 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one.
What is the SMILES notation for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one?
The canonical SMILES for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one is O=C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.
What is the InChIKey of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one?
The InChIKey is HEPSPYARRJKORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O/c19-14-3-1-2-13-16-10-21-11-22(16)15(17(13)14)6-9-18(20)7-4-12(23)5-8-18/h1-3,10-11,15H,4-9H2.
What are the key properties of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one?
4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one has a molecular weight of 332.81 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one is sourced from PubChem (CID 118916919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).