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

C22H26FN2O5P — CID 134195247

IUPAC[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H26FN2O5P/c23-16-3-1-2-15-18-10-24-11-25(18)17(20(15)16)6-19(26)22-7-12-4-13(8-22)21(14(5-12)9-22)30-31(27,28)29/h1-3,10-14,17,19,21,26H,4-9H2,(H2,27,28,29)
InChIKeyWJFFQISLWPSRHG-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.65
Rot. Bonds5

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

[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate (PubChem CID 134195247) has the molecular formula C22H26FN2O5P and a molecular weight of 448.43 g/mol. Its IUPAC name is [5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate
PubChem CID134195247
Molecular FormulaC22H26FN2O5P
Molecular Weight448.43 g/mol
Exact Mass448.16
IUPAC Name[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate
SMILESO=P(O)(O)OC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H26FN2O5P/c23-16-3-1-2-15-18-10-24-11-25(18)17(20(15)16)6-19(26)22-7-12-4-13(8-22)21(14(5-12)9-22)30-31(27,28)29/h1-3,10-14,17,19,21,26H,4-9H2,(H2,27,28,29)
InChIKeyWJFFQISLWPSRHG-UHFFFAOYSA-N
XLogP3.65
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
CID 134195143
5-[(1S)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
CID 134195144
2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid
CID 122499242
2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid
CID 122499032
5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carbonitrile
CID 122499154
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol
CID 134195213
2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid
CID 134204402
6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole
CID 134204452
N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide
CID 138962015
1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea
CID 134204581
(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol
CID 122498747
tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate
CID 134195324

Frequently Asked Questions

What is the IUPAC name of [5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate?
The IUPAC name of [5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate (CID 134195247) is [5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate.
What is the SMILES notation for [5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate?
The canonical SMILES for [5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate is O=P(O)(O)OC1C2CC3CC1CC(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]-2-adamantyl] dihydrogen phosphate?
The InChIKey is WJFFQISLWPSRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN2O5P/c23-16-3-1-2-15-18-10-24-11-25(18)17(20(15)16)6-19(26)22-7-12-4-13(8-22)21(14(5-12)9-22)30-31(27,28)29/h1-3,10-14,17,19,21,26H,4-9H2,(H2,27,28,29).
What are the key properties of [5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate?
[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate has a molecular weight of 448.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]-2-adamantyl] dihydrogen phosphate is sourced from PubChem (CID 134195247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).