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

C22H23F3N2O2 — CID 122499142

IUPAC5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol
SMILESOC1C2CC3CC1CC(C(O)C(F)(F)C1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H23F3N2O2/c23-15-3-1-2-14-16-9-26-10-27(16)19(17(14)15)22(24,25)20(29)21-6-11-4-12(7-21)18(28)13(5-11)8-21/h1-3,9-13,18-20,28-29H,4-8H2
InChIKeyDZFBJVRMPYSQJF-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.78
Rot. Bonds3

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

5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol (PubChem CID 122499142) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol.

Molecular Properties

Compound Name5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol
PubChem CID122499142
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol
SMILESOC1C2CC3CC1CC(C(O)C(F)(F)C1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H23F3N2O2/c23-15-3-1-2-14-16-9-26-10-27(16)19(17(14)15)22(24,25)20(29)21-6-11-4-12(7-21)18(28)13(5-11)8-21/h1-3,9-13,18-20,28-29H,4-8H2
InChIKeyDZFBJVRMPYSQJF-UHFFFAOYSA-N
XLogP3.78
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol?
The IUPAC name of 5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol (CID 122499142) is 5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol.
What is the SMILES notation for 5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol?
The canonical SMILES for 5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol is OC1C2CC3CC1CC(C(O)C(F)(F)C1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol?
The InChIKey is DZFBJVRMPYSQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-15-3-1-2-14-16-9-26-10-27(16)19(17(14)15)22(24,25)20(29)21-6-11-4-12(7-21)18(28)13(5-11)8-21/h1-3,9-13,18-20,28-29H,4-8H2.
What are the key properties of 5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol?
5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol has a molecular weight of 404.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantan-2-ol is sourced from PubChem (CID 122499142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).