1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone

C22H23FN2O — CID 122628885

IUPAC1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone
SMILESO=C(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23FN2O/c23-17-3-1-2-16-19-11-24-12-25(19)18(21(16)17)7-20(26)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,11-15,18H,4-10H2
InChIKeyBQEDTZNVILXUMB-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.77
Rot. Bonds3

About 1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone

1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone (PubChem CID 122628885) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone
PubChem CID122628885
Molecular FormulaC22H23FN2O
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone
SMILESO=C(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23FN2O/c23-17-3-1-2-16-19-11-24-12-25(19)18(21(16)17)7-20(26)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,11-15,18H,4-10H2
InChIKeyBQEDTZNVILXUMB-UHFFFAOYSA-N
XLogP4.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-phenylethanone
CID 66558380
US10233190, Example 1379
CID 70874603
1-cyclohexyl-2-[6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]ethan-1-one
CID 70874768
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 70914178
5-(2-cyclohexylethyl)-5H-imidazo[5,1-a]isoindole
CID 77952883
6-fluoro-5-[1-(3-fluorophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 122650500
6-fluoro-5-(1-phenylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole
CID 122650505
5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole
CID 134462563
(5S)-5-cyclohexyl-5H-imidazo[5,1-a]isoindole
CID 137390209
6-fluoro-5-phenyl-5H-imidazo[5,1-a]isoindole
CID 155546283
5-benzyl-6-fluoro-5H-imidazo[5,1-a]isoindole
CID 155562797
1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 122498731

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone (CID 122628885) is 1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone is O=C(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
The InChIKey is BQEDTZNVILXUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O/c23-17-3-1-2-16-19-11-24-12-25(19)18(21(16)17)7-20(26)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,11-15,18H,4-10H2.
What are the key properties of 1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone has a molecular weight of 350.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanone is sourced from PubChem (CID 122628885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).