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

C21H26ClFN2O — CID 118916911

IUPAC2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C21H26ClFN2O/c1-20(2,26)14-6-9-21(23,10-7-14)11-8-17-19-15(4-3-5-16(19)22)18-12-24-13-25(17)18/h3-5,12-14,17,26H,6-11H2,1-2H3
InChIKeyCIXSOBQWMWKBDT-UHFFFAOYSA-N
MW376.90 g/mol
LogP5.56
Rot. Bonds4

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

2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol (PubChem CID 118916911) has the molecular formula C21H26ClFN2O and a molecular weight of 376.90 g/mol. Its IUPAC name is 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol
PubChem CID118916911
Molecular FormulaC21H26ClFN2O
Molecular Weight376.90 g/mol
Exact Mass376.17
IUPAC Name2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C21H26ClFN2O/c1-20(2,26)14-6-9-21(23,10-7-14)11-8-17-19-15(4-3-5-16(19)22)18-12-24-13-25(17)18/h3-5,12-14,17,26H,6-11H2,1-2H3
InChIKeyCIXSOBQWMWKBDT-UHFFFAOYSA-N
XLogP5.56
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.90
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol (CID 118916911) is 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol is CC(C)(O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.
What is the InChIKey of 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol?
The InChIKey is CIXSOBQWMWKBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O/c1-20(2,26)14-6-9-21(23,10-7-14)11-8-17-19-15(4-3-5-16(19)22)18-12-24-13-25(17)18/h3-5,12-14,17,26H,6-11H2,1-2H3.
What are the key properties of 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol?
2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol has a molecular weight of 376.90 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol is sourced from PubChem (CID 118916911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).