5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole

C18H18FN3O — CID 121322086

IUPAC5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole
SMILESO=NC(CC1c2c(F)cccc2-c2cncn21)C1CC=CCC1
InChIInChI=1S/C18H18FN3O/c19-14-8-4-7-13-17-10-20-11-22(17)16(18(13)14)9-15(21-23)12-5-2-1-3-6-12/h1-2,4,7-8,10-12,15-16H,3,5-6,9H2
InChIKeyHOYTXCJGPDEGKT-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.47
Rot. Bonds4

About 5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole

5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole (PubChem CID 121322086) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole
PubChem CID121322086
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole
SMILESO=NC(CC1c2c(F)cccc2-c2cncn21)C1CC=CCC1
InChIInChI=1S/C18H18FN3O/c19-14-8-4-7-13-17-10-20-11-22(17)16(18(13)14)9-15(21-23)12-5-2-1-3-6-12/h1-2,4,7-8,10-12,15-16H,3,5-6,9H2
InChIKeyHOYTXCJGPDEGKT-UHFFFAOYSA-N
XLogP4.47
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol
CID 118633334
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(3-methylimidazol-4-yl)ethanol
CID 70874209
1-[4-(4-dimethoxyphosphorylphenyl)cyclohexyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 134257817
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-(4-hydroxy-1-bicyclo[2.2.2]octanyl)ethanone
CID 134489618
4-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol
CID 118917109
5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
CID 134195143
5-[(1S)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
CID 134195144
2-cyclohexyl-4-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]benzoic acid
CID 118690848
[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol
CID 118916947
[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate
CID 134195247
5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carbonitrile
CID 122499154

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole (CID 121322086) is 5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole is O=NC(CC1c2c(F)cccc2-c2cncn21)C1CC=CCC1.
What is the InChIKey of 5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole?
The InChIKey is HOYTXCJGPDEGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c19-14-8-4-7-13-17-10-20-11-22(17)16(18(13)14)9-15(21-23)12-5-2-1-3-6-12/h1-2,4,7-8,10-12,15-16H,3,5-6,9H2.
What are the key properties of 5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole?
5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole has a molecular weight of 311.36 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohex-3-en-1-yl-2-nitrosoethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 121322086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).