1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

C22H25FN2O — CID 122499140

IUPAC1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESOC(CC1c2cccc(F)c2-c2cncn21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25FN2O/c23-17-3-1-2-16-18(25-12-24-11-19(25)21(16)17)7-20(26)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,11-15,18,20,26H,4-10H2
InChIKeyVDBQEKRBGBTCGA-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.56
Rot. Bonds3

About 1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (PubChem CID 122499140) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
PubChem CID122499140
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESOC(CC1c2cccc(F)c2-c2cncn21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25FN2O/c23-17-3-1-2-16-18(25-12-24-11-19(25)21(16)17)7-20(26)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,11-15,18,20,26H,4-10H2
InChIKeyVDBQEKRBGBTCGA-UHFFFAOYSA-N
XLogP4.56
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The IUPAC name of 1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (CID 122499140) is 1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.
What is the SMILES notation for 1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The canonical SMILES for 1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is OC(CC1c2cccc(F)c2-c2cncn21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The InChIKey is VDBQEKRBGBTCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c23-17-3-1-2-16-18(25-12-24-11-19(25)21(16)17)7-20(26)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,11-15,18,20,26H,4-10H2.
What are the key properties of 1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol has a molecular weight of 352.45 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(9-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is sourced from PubChem (CID 122499140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).