2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid

C24H27FN2O4 — CID 122499032

IUPAC2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid
SMILESO=C(O)COC1C2CC3C[C@@H]1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C24H27FN2O4/c25-17-3-1-2-16-19-10-26-12-27(19)18(22(16)17)6-20(28)24-7-13-4-14(8-24)23(15(5-13)9-24)31-11-21(29)30/h1-3,10,12-15,18,20,23,28H,4-9,11H2,(H,29,30)/t13?,14-,15?,18?,20?,23?,24?/m1/s1
InChIKeyQHFRWJDUHAGYSL-HFRBIXAASA-N
MW426.49 g/mol
LogP3.64
Rot. Bonds6

About 2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid

2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid (PubChem CID 122499032) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid
PubChem CID122499032
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid
SMILESO=C(O)COC1C2CC3C[C@@H]1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C24H27FN2O4/c25-17-3-1-2-16-19-10-26-12-27(19)18(22(16)17)6-20(28)24-7-13-4-14(8-24)23(15(5-13)9-24)31-11-21(29)30/h1-3,10,12-15,18,20,23,28H,4-9,11H2,(H,29,30)/t13?,14-,15?,18?,20?,23?,24?/m1/s1
InChIKeyQHFRWJDUHAGYSL-HFRBIXAASA-N
XLogP3.64
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid?
The IUPAC name of 2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid (CID 122499032) is 2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid is O=C(O)COC1C2CC3C[C@@H]1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid?
The InChIKey is QHFRWJDUHAGYSL-HFRBIXAASA-N. The full InChI is InChI=1S/C24H27FN2O4/c25-17-3-1-2-16-19-10-26-12-27(19)18(22(16)17)6-20(28)24-7-13-4-14(8-24)23(15(5-13)9-24)31-11-21(29)30/h1-3,10,12-15,18,20,23,28H,4-9,11H2,(H,29,30)/t13?,14-,15?,18?,20?,23?,24?/m1/s1.
What are the key properties of 2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid?
2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid has a molecular weight of 426.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid is sourced from PubChem (CID 122499032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).