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

C22H26ClFN2O2 — CID 118931055

IUPACethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C22H26ClFN2O2/c1-2-28-20(27)12-15-6-9-22(24,10-7-15)11-8-18-21-16(4-3-5-17(21)23)19-13-25-14-26(18)19/h3-5,13-15,18H,2,6-12H2,1H3
InChIKeySWPAWDXOKUEBDM-UHFFFAOYSA-N
MW404.91 g/mol
LogP5.74
Rot. Bonds6

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

ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate (PubChem CID 118931055) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate
PubChem CID118931055
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Nameethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C22H26ClFN2O2/c1-2-28-20(27)12-15-6-9-22(24,10-7-15)11-8-18-21-16(4-3-5-17(21)23)19-13-25-14-26(18)19/h3-5,13-15,18H,2,6-12H2,1H3
InChIKeySWPAWDXOKUEBDM-UHFFFAOYSA-N
XLogP5.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.91
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate with MolForge

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Related Compounds

2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol
CID 118916911
[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol
CID 118916947
lithium;ethyl 2-diethoxyphosphorylacetate;ethyl 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetate;ethyl 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexylidene]acetate;4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-one;2-[4-fluoro-4-[2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]cyclohexyl]acetamide;2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid;methanamine;hydroxide
CID 157473409
4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
CID 161136333
[4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluorocyclohexyl]methanol
CID 142610990
1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
CID 161109095
1-cyclohexyl-2-(6-methyl-5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 123582838
4-fluoro-4-[2-(9-methoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol
CID 118917064
4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine
CID 158886370
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone
CID 134489618
ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate
CID 174866389
CID 159233923
CID 159233923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate (CID 118931055) is ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate is CCOC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.
What is the InChIKey of ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate?
The InChIKey is SWPAWDXOKUEBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c1-2-28-20(27)12-15-6-9-22(24,10-7-15)11-8-18-21-16(4-3-5-17(21)23)19-13-25-14-26(18)19/h3-5,13-15,18H,2,6-12H2,1H3.
What are the key properties of ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate?
ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate has a molecular weight of 404.91 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate is sourced from PubChem (CID 118931055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).