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

C19H20ClFN2O2 — CID 118916907

IUPAC4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C19H20ClFN2O2/c20-14-3-1-2-13-16-10-22-11-23(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(24)25/h1-3,10-12,15H,4-9H2,(H,24,25)
InChIKeyFIQPVPHZTVKSSF-UHFFFAOYSA-N
MW362.83 g/mol
LogP4.87
Rot. Bonds4

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

4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 118916907) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid
PubChem CID118916907
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C19H20ClFN2O2/c20-14-3-1-2-13-16-10-22-11-23(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(24)25/h1-3,10-12,15H,4-9H2,(H,24,25)
InChIKeyFIQPVPHZTVKSSF-UHFFFAOYSA-N
XLogP4.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 54.87
H-Bond Donors ≤ 51
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-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid (CID 118916907) is 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid is O=C(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-fluorocyclohexane-1-carboxylic acid?
The InChIKey is FIQPVPHZTVKSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c20-14-3-1-2-13-16-10-22-11-23(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(24)25/h1-3,10-12,15H,4-9H2,(H,24,25).
What are the key properties of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid?
4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 362.83 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 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-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 118916907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).