2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone

C22H28FNO2 — CID 59337152

IUPAC2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C22H28FNO2/c1-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24/h2-5,14,16-17,19,25H,6-13H2,1H3
InChIKeyWQGIHQZEFJDQMT-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.50
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 59337152) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID59337152
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C22H28FNO2/c1-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24/h2-5,14,16-17,19,25H,6-13H2,1H3
InChIKeyWQGIHQZEFJDQMT-UHFFFAOYSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 24945724
2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337218
2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
CID 59337332
2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone
CID 118370549
[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate
CID 59336971
4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile
CID 70862278
2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 24945322
methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
CID 24945562
2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
CID 59337278
2-(2,6-dimethyl-2-adamantyl)-1-[3-[(5-isocyano-2-pyridinyl)oxy]azetidin-1-yl]ethanone;[1-[2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]acetyl]azetidin-3-yl] N-methylcarbamate;2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone;1-(3-hydroxyazetidin-1-yl)-2-[2-(4-isocyanophenyl)-6-methyl-2-adamantyl]ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
CID 158732020
N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide
CID 118370587
2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593047

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 59337152) is 2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is CC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is WQGIHQZEFJDQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24/h2-5,14,16-17,19,25H,6-13H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 357.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 59337152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).