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

C38H44F4N4O2 — CID 118916947

IUPAC[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol
SMILESOCC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/2C19H22F2N2O/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
InChIKeyTYIZBMIDIDMTCZ-UHFFFAOYSA-N
MW664.79 g/mol
LogP8.53
Rot. Bonds8

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

[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol (PubChem CID 118916947) has the molecular formula C38H44F4N4O2 and a molecular weight of 664.79 g/mol. Its IUPAC name is [4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol
PubChem CID118916947
Molecular FormulaC38H44F4N4O2
Molecular Weight664.79 g/mol
Exact Mass664.34
IUPAC Name[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol
SMILESOCC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/2C19H22F2N2O/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
InChIKeyTYIZBMIDIDMTCZ-UHFFFAOYSA-N
XLogP8.53
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol
CID 118916911
ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate
CID 118931055
[4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluorocyclohexyl]methanol
CID 142610990
4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
CID 161136333
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone
CID 134489618
1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol
CID 118633334
4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-one
CID 118917009
4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol
CID 118917040
lithium;ethyl 2-diethoxyphosphorylacetate;ethyl 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetate;ethyl 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexylidene]acetate;4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-one;2-[4-fluoro-4-[2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]cyclohexyl]acetamide;2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid;methanamine;hydroxide
CID 157473409
4-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol
CID 118917109
1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
CID 161109095
1-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;molecular hydrogen
CID 145029532

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol?
The IUPAC name of [4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol (CID 118916947) is [4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol.
What is the SMILES notation for [4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol?
The canonical SMILES for [4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol is OCC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.OCC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.
What is the InChIKey of [4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol?
The InChIKey is TYIZBMIDIDMTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H22F2N2O/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-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol?
[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol has a molecular weight of 664.79 g/mol, XLogP of 8.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol is sourced from PubChem (CID 118916947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).