5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid

C23H25FN2O3 — CID 122499139

IUPAC5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid
SMILESO=C(O)C1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C23H25FN2O3/c24-16-3-1-2-15-18-10-25-11-26(18)17(21(15)16)6-19(27)23-7-12-4-13(8-23)20(22(28)29)14(5-12)9-23/h1-3,10-14,17,19-20,27H,4-9H2,(H,28,29)
InChIKeyGVKGOFUCNUORTQ-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.87
Rot. Bonds4

About 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid

5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid (PubChem CID 122499139) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid
PubChem CID122499139
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid
SMILESO=C(O)C1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C23H25FN2O3/c24-16-3-1-2-15-18-10-25-11-26(18)17(21(15)16)6-19(27)23-7-12-4-13(8-23)20(22(28)29)14(5-12)9-23/h1-3,10-14,17,19-20,27H,4-9H2,(H,28,29)
InChIKeyGVKGOFUCNUORTQ-UHFFFAOYSA-N
XLogP3.87
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid?
The IUPAC name of 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid (CID 122499139) is 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid.
What is the SMILES notation for 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid?
The canonical SMILES for 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid is O=C(O)C1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid?
The InChIKey is GVKGOFUCNUORTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c24-16-3-1-2-15-18-10-25-11-26(18)17(21(15)16)6-19(27)23-7-12-4-13(8-23)20(22(28)29)14(5-12)9-23/h1-3,10-14,17,19-20,27H,4-9H2,(H,28,29).
What are the key properties of 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid?
5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid has a molecular weight of 396.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxylic acid is sourced from PubChem (CID 122499139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).