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

C23H26FN3O2 — CID 134195206

IUPAC5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide
SMILESNC(=O)C1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C23H26FN3O2/c24-16-3-1-2-15-18-10-26-11-27(18)17(21(15)16)6-19(28)23-7-12-4-13(8-23)20(22(25)29)14(5-12)9-23/h1-3,10-14,17,19-20,28H,4-9H2,(H2,25,29)
InChIKeyLPZQOYNJVTUIQU-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.27
Rot. Bonds4

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

5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide (PubChem CID 134195206) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide.

Molecular Properties

Compound Name5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide
PubChem CID134195206
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide
SMILESNC(=O)C1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C23H26FN3O2/c24-16-3-1-2-15-18-10-26-11-27(18)17(21(15)16)6-19(28)23-7-12-4-13(8-23)20(22(25)29)14(5-12)9-23/h1-3,10-14,17,19-20,28H,4-9H2,(H2,25,29)
InChIKeyLPZQOYNJVTUIQU-UHFFFAOYSA-N
XLogP3.27
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.27
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-carboxamide?
The IUPAC name of 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide (CID 134195206) is 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide.
What is the SMILES notation for 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide?
The canonical SMILES for 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide is NC(=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-carboxamide?
The InChIKey is LPZQOYNJVTUIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c24-16-3-1-2-15-18-10-26-11-27(18)17(21(15)16)6-19(28)23-7-12-4-13(8-23)20(22(25)29)14(5-12)9-23/h1-3,10-14,17,19-20,28H,4-9H2,(H2,25,29).
What are the key properties of 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide?
5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.27, 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-carboxamide is sourced from PubChem (CID 134195206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).