[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate

C22H30FN2O5P — CID 122499406

IUPAC[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate
SMILESCC1CC(CCO)CC(C)(C(CC2c3c(F)cccc3-c3cncn32)OP(=O)(O)O)C1
InChIInChI=1S/C22H30FN2O5P/c1-14-8-15(6-7-26)11-22(2,10-14)20(30-31(27,28)29)9-18-21-16(4-3-5-17(21)23)19-12-24-13-25(18)19/h3-5,12-15,18,20,26H,6-11H2,1-2H3,(H2,27,28,29)
InChIKeyJPDLFZWYANIOOI-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.28
Rot. Bonds7

About [2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate

[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate (PubChem CID 122499406) has the molecular formula C22H30FN2O5P and a molecular weight of 452.46 g/mol. Its IUPAC name is [2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate
PubChem CID122499406
Molecular FormulaC22H30FN2O5P
Molecular Weight452.46 g/mol
Exact Mass452.19
IUPAC Name[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate
SMILESCC1CC(CCO)CC(C)(C(CC2c3c(F)cccc3-c3cncn32)OP(=O)(O)O)C1
InChIInChI=1S/C22H30FN2O5P/c1-14-8-15(6-7-26)11-22(2,10-14)20(30-31(27,28)29)9-18-21-16(4-3-5-17(21)23)19-12-24-13-25(18)19/h3-5,12-15,18,20,26H,6-11H2,1-2H3,(H2,27,28,29)
InChIKeyJPDLFZWYANIOOI-UHFFFAOYSA-N
XLogP4.28
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate?
The IUPAC name of [2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate (CID 122499406) is [2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate.
What is the SMILES notation for [2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate?
The canonical SMILES for [2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate is CC1CC(CCO)CC(C)(C(CC2c3c(F)cccc3-c3cncn32)OP(=O)(O)O)C1.
What is the InChIKey of [2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate?
The InChIKey is JPDLFZWYANIOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN2O5P/c1-14-8-15(6-7-26)11-22(2,10-14)20(30-31(27,28)29)9-18-21-16(4-3-5-17(21)23)19-12-24-13-25(18)19/h3-5,12-15,18,20,26H,6-11H2,1-2H3,(H2,27,28,29).
What are the key properties of [2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate?
[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate has a molecular weight of 452.46 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[3-(2-hydroxyethyl)-1,5-dimethylcyclohexyl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 122499406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).