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

C24H27FN2O2 — CID 122499119

IUPAC1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone
SMILESCC(=O)C1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C24H27FN2O2/c1-13(28)22-15-5-14-6-16(22)10-24(8-14,9-15)21(29)7-19-23-17(3-2-4-18(23)25)20-11-26-12-27(19)20/h2-4,11-12,14-16,19,21-22,29H,5-10H2,1H3
InChIKeyJTIGPEXTJBXCMW-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.37
Rot. Bonds4

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

1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone (PubChem CID 122499119) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone
PubChem CID122499119
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone
SMILESCC(=O)C1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C24H27FN2O2/c1-13(28)22-15-5-14-6-16(22)10-24(8-14,9-15)21(29)7-19-23-17(3-2-4-18(23)25)20-11-26-12-27(19)20/h2-4,11-12,14-16,19,21-22,29H,5-10H2,1H3
InChIKeyJTIGPEXTJBXCMW-UHFFFAOYSA-N
XLogP4.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone?
The IUPAC name of 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone (CID 122499119) is 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone.
What is the SMILES notation for 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone?
The canonical SMILES for 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone is CC(=O)C1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone?
The InChIKey is JTIGPEXTJBXCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-13(28)22-15-5-14-6-16(22)10-24(8-14,9-15)21(29)7-19-23-17(3-2-4-18(23)25)20-11-26-12-27(19)20/h2-4,11-12,14-16,19,21-22,29H,5-10H2,1H3.
What are the key properties of 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone?
1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone has a molecular weight of 394.49 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]ethanone is sourced from PubChem (CID 122499119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).