3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol

C22H25FN2O2 — CID 122628156

IUPAC3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol
SMILESOC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H25FN2O2/c23-16-3-1-2-15-18-10-24-12-25(18)17(20(15)16)5-19(26)21-6-13-4-14(7-21)9-22(27,8-13)11-21/h1-3,10,12-14,17,19,26-27H,4-9,11H2
InChIKeyKJPVHGUTFICUOA-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.67
Rot. Bonds3

About 3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol

3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol (PubChem CID 122628156) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol.

Molecular Properties

Compound Name3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol
PubChem CID122628156
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol
SMILESOC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H25FN2O2/c23-16-3-1-2-15-18-10-24-12-25(18)17(20(15)16)5-19(26)21-6-13-4-14(7-21)9-22(27,8-13)11-21/h1-3,10,12-14,17,19,26-27H,4-9,11H2
InChIKeyKJPVHGUTFICUOA-UHFFFAOYSA-N
XLogP3.67
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol?
The IUPAC name of 3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol (CID 122628156) is 3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol.
What is the SMILES notation for 3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol?
The canonical SMILES for 3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol is OC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol?
The InChIKey is KJPVHGUTFICUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-16-3-1-2-15-18-10-24-12-25(18)17(20(15)16)5-19(26)21-6-13-4-14(7-21)9-22(27,8-13)11-21/h1-3,10,12-14,17,19,26-27H,4-9,11H2.
What are the key properties of 3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol?
3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol has a molecular weight of 368.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-1-ol is sourced from PubChem (CID 122628156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).