methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate

C20H22ClFN2O2 — CID 118916995

IUPACmethyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C20H22ClFN2O2/c1-26-19(25)13-5-8-20(22,9-6-13)10-7-16-18-14(3-2-4-15(18)21)17-11-23-12-24(16)17/h2-4,11-13,16H,5-10H2,1H3
InChIKeyGLSZYRWSBXQCOK-UHFFFAOYSA-N
MW376.86 g/mol
LogP4.96
Rot. Bonds4

About methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate

methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate (PubChem CID 118916995) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate
PubChem CID118916995
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Namemethyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C20H22ClFN2O2/c1-26-19(25)13-5-8-20(22,9-6-13)10-7-16-18-14(3-2-4-15(18)21)17-11-23-12-24(16)17/h2-4,11-13,16H,5-10H2,1H3
InChIKeyGLSZYRWSBXQCOK-UHFFFAOYSA-N
XLogP4.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate (CID 118916995) is methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate is COC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.
What is the InChIKey of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate?
The InChIKey is GLSZYRWSBXQCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-26-19(25)13-5-8-20(22,9-6-13)10-7-16-18-14(3-2-4-15(18)21)17-11-23-12-24(16)17/h2-4,11-13,16H,5-10H2,1H3.
What are the key properties of methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate?
methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate has a molecular weight of 376.86 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 118916995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).