2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone

C21H26FNO3 — CID 24744018

IUPAC2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIInChI=1S/C21H26FNO3/c22-17-3-1-14(2-4-17)21(9-19(25)23-10-18(24)11-23)15-5-12-6-16(21)8-13(7-15)20(12)26/h1-4,12-13,15-16,18,20,24,26H,5-11H2
InChIKeySZLRYNWIWOWVSN-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.08
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 24744018) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID24744018
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIInChI=1S/C21H26FNO3/c22-17-3-1-14(2-4-17)21(9-19(25)23-10-18(24)11-23)15-5-12-6-16(21)8-13(7-15)20(12)26/h1-4,12-13,15-16,18,20,24,26H,5-11H2
InChIKeySZLRYNWIWOWVSN-UHFFFAOYSA-N
XLogP2.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 24744018) is 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is SZLRYNWIWOWVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c22-17-3-1-14(2-4-17)21(9-19(25)23-10-18(24)11-23)15-5-12-6-16(21)8-13(7-15)20(12)26/h1-4,12-13,15-16,18,20,24,26H,5-11H2.
What are the key properties of 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 359.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 24744018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).