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

C21H26FNO3 — CID 24945724

IUPAC2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(O)(C3)C2)N1CC(O)C1
InChIInChI=1S/C21H26FNO3/c22-17-3-1-14(2-4-17)21(10-19(25)23-11-18(24)12-23)15-5-13-6-16(21)9-20(26,7-13)8-15/h1-4,13,15-16,18,24,26H,5-12H2
InChIKeyPCEMDDIOGANAQL-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.23
Rot. Bonds3

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

2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 24945724) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID24945724
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(O)(C3)C2)N1CC(O)C1
InChIInChI=1S/C21H26FNO3/c22-17-3-1-14(2-4-17)21(10-19(25)23-11-18(24)12-23)15-5-13-6-16(21)9-20(26,7-13)8-15/h1-4,13,15-16,18,24,26H,5-12H2
InChIKeyPCEMDDIOGANAQL-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337152
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-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 24945322
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
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
N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide
CID 118370587
2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid
CID 59337180
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-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 24945724) is 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(O)(C3)C2)N1CC(O)C1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is PCEMDDIOGANAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c22-17-3-1-14(2-4-17)21(10-19(25)23-11-18(24)12-23)15-5-13-6-16(21)9-20(26,7-13)8-15/h1-4,13,15-16,18,24,26H,5-12H2.
What are the key properties of 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 359.44 g/mol, XLogP of 2.23, 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)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 24945724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).