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

C38H44Cl2F2N4O2 — CID 118917076

IUPAC[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol
SMILESOCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/2C19H22ClFN2O/c2*20-15-3-1-2-14-17-10-22-12-23(17)16(18(14)15)6-9-19(21)7-4-13(11-24)5-8-19/h2*1-3,10,12-13,16,24H,4-9,11H2
InChIKeyNSNAPTZFGBPXIG-UHFFFAOYSA-N
MW697.70 g/mol
LogP9.55
Rot. Bonds8

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

[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol (PubChem CID 118917076) has the molecular formula C38H44Cl2F2N4O2 and a molecular weight of 697.70 g/mol. Its IUPAC name is [4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol.

Molecular Properties

Compound Name[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol
PubChem CID118917076
Molecular FormulaC38H44Cl2F2N4O2
Molecular Weight697.70 g/mol
Exact Mass696.28
IUPAC Name[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol
SMILESOCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/2C19H22ClFN2O/c2*20-15-3-1-2-14-17-10-22-12-23(17)16(18(14)15)6-9-19(21)7-4-13(11-24)5-8-19/h2*1-3,10,12-13,16,24H,4-9,11H2
InChIKeyNSNAPTZFGBPXIG-UHFFFAOYSA-N
XLogP9.55
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.70
LogP ≤ 59.55
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-fluorocyclohexyl]methanol?
The IUPAC name of [4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol (CID 118917076) is [4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol.
What is the SMILES notation for [4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol?
The canonical SMILES for [4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol is OCC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OCC1CCC(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-fluorocyclohexyl]methanol?
The InChIKey is NSNAPTZFGBPXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H22ClFN2O/c2*20-15-3-1-2-14-17-10-22-12-23(17)16(18(14)15)6-9-19(21)7-4-13(11-24)5-8-19/h2*1-3,10,12-13,16,24H,4-9,11H2.
What are the key properties of [4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol?
[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]methanol has a molecular weight of 697.70 g/mol, XLogP of 9.55, 8 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-fluorocyclohexyl]methanol is sourced from PubChem (CID 118917076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).