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

C22H28FNO3 — CID 59337189

IUPAC2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCC1(O)C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1
InChIInChI=1S/C22H28FNO3/c1-21(27)14-6-16-8-15(21)9-17(7-14)22(16,13-2-4-18(23)5-3-13)10-20(26)24-11-19(25)12-24/h2-5,14-17,19,25,27H,6-12H2,1H3
InChIKeyGDRALBLNEBOPGA-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.47
Rot. Bonds3

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

2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 59337189) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID59337189
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCC1(O)C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1
InChIInChI=1S/C22H28FNO3/c1-21(27)14-6-16-8-15(21)9-17(7-14)22(16,13-2-4-18(23)5-3-13)10-20(26)24-11-19(25)12-24/h2-5,14-17,19,25,27H,6-12H2,1H3
InChIKeyGDRALBLNEBOPGA-UHFFFAOYSA-N
XLogP2.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.47
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-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 59337189) is 2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is CC1(O)C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is GDRALBLNEBOPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-21(27)14-6-16-8-15(21)9-17(7-14)22(16,13-2-4-18(23)5-3-13)10-20(26)24-11-19(25)12-24/h2-5,14-17,19,25,27H,6-12H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[2-(4-fluorophenyl)-6-hydroxy-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 373.47 g/mol, XLogP of 2.47, 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-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 59337189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).