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

C36H40Cl2F2N4O2 — CID 118916939

IUPAC4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol
SMILESOC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/2C18H20ClFN2O/c2*19-14-3-1-2-13-16-10-21-11-22(16)15(17(13)14)6-9-18(20)7-4-12(23)5-8-18/h2*1-3,10-12,15,23H,4-9H2
InChIKeyLEWBRDAOTJAKEH-UHFFFAOYSA-N
MW669.64 g/mol
LogP9.06
Rot. Bonds6

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

4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol (PubChem CID 118916939) has the molecular formula C36H40Cl2F2N4O2 and a molecular weight of 669.64 g/mol. Its IUPAC name is 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol
PubChem CID118916939
Molecular FormulaC36H40Cl2F2N4O2
Molecular Weight669.64 g/mol
Exact Mass668.25
IUPAC Name4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol
SMILESOC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/2C18H20ClFN2O/c2*19-14-3-1-2-13-16-10-21-11-22(16)15(17(13)14)6-9-18(20)7-4-12(23)5-8-18/h2*1-3,10-12,15,23H,4-9H2
InChIKeyLEWBRDAOTJAKEH-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 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol?
The IUPAC name of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol (CID 118916939) is 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol.
What is the SMILES notation for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol?
The canonical SMILES for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol is OC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OC1CCC(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-fluorocyclohexan-1-ol?
The InChIKey is LEWBRDAOTJAKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20ClFN2O/c2*19-14-3-1-2-13-16-10-21-11-22(16)15(17(13)14)6-9-18(20)7-4-12(23)5-8-18/h2*1-3,10-12,15,23H,4-9H2.
What are the key properties of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol?
4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol 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 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-ol is sourced from PubChem (CID 118916939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).