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

C36H40Cl2F2N4O2 — CID 118916986

IUPAC2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol
SMILESOC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1
InChIInChI=1S/2C18H20ClFN2O/c2*19-13-6-4-5-12-15-10-21-11-22(15)14(17(12)13)9-16(23)18(20)7-2-1-3-8-18/h2*4-6,10-11,14,16,23H,1-3,7-9H2
InChIKeyWPUDHNUACTVNES-UHFFFAOYSA-N
MW669.64 g/mol
LogP9.06
Rot. Bonds6

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

2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol (PubChem CID 118916986) has the molecular formula C36H40Cl2F2N4O2 and a molecular weight of 669.64 g/mol. Its IUPAC name is 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol.

Molecular Properties

Compound Name2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol
PubChem CID118916986
Molecular FormulaC36H40Cl2F2N4O2
Molecular Weight669.64 g/mol
Exact Mass668.25
IUPAC Name2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol
SMILESOC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1
InChIInChI=1S/2C18H20ClFN2O/c2*19-13-6-4-5-12-15-10-21-11-22(15)14(17(12)13)9-16(23)18(20)7-2-1-3-8-18/h2*4-6,10-11,14,16,23H,1-3,7-9H2
InChIKeyWPUDHNUACTVNES-UHFFFAOYSA-N
XLogP9.06
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.64
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol?
The IUPAC name of 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol (CID 118916986) is 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol.
What is the SMILES notation for 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol?
The canonical SMILES for 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol is OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.OC(CC1c2c(Cl)cccc2-c2cncn21)C1(F)CCCCC1.
What is the InChIKey of 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol?
The InChIKey is WPUDHNUACTVNES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20ClFN2O/c2*19-13-6-4-5-12-15-10-21-11-22(15)14(17(12)13)9-16(23)18(20)7-2-1-3-8-18/h2*4-6,10-11,14,16,23H,1-3,7-9H2.
What are the key properties of 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol?
2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol has a molecular weight of 669.64 g/mol, XLogP of 9.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(1-fluorocyclohexyl)ethanol is sourced from PubChem (CID 118916986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).