2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone

C28H32FNO3 — CID 59337332

IUPAC2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
SMILESCOC12CC3CC(C1)C(CC(=O)N1CC(Oc4ccccc4)C1)(c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C28H32FNO3/c1-32-27-13-19-11-21(14-27)28(22(12-19)15-27,20-7-9-23(29)10-8-20)16-26(31)30-17-25(18-30)33-24-5-3-2-4-6-24/h2-10,19,21-22,25H,11-18H2,1H3
InChIKeyHGRUNERBEXAGAD-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.97
Rot. Bonds6

About 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone

2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone (PubChem CID 59337332) has the molecular formula C28H32FNO3 and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
PubChem CID59337332
Molecular FormulaC28H32FNO3
Molecular Weight449.57 g/mol
Exact Mass449.24
IUPAC Name2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
SMILESCOC12CC3CC(C1)C(CC(=O)N1CC(Oc4ccccc4)C1)(c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C28H32FNO3/c1-32-27-13-19-11-21(14-27)28(22(12-19)15-27,20-7-9-23(29)10-8-20)16-26(31)30-17-25(18-30)33-24-5-3-2-4-6-24/h2-10,19,21-22,25H,11-18H2,1H3
InChIKeyHGRUNERBEXAGAD-UHFFFAOYSA-N
XLogP4.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
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-[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-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone
CID 118370549
methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
CID 24945562
[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate
CID 59336971
2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 24945322
3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one
CID 166196585
2-chloro-1-[3-(3-fluorophenoxy)azetidin-1-yl]ethanone
CID 166415195
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
2-[2-(4-fluorophenyl)-6-methyl-2-adamantyl]-1-[3-(2-methyltetrazol-5-yl)azetidin-1-yl]ethanone
CID 59337278
4-cyclopropyl-4-methyl-1-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]pyrrolidin-2-one
CID 72862539

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone (CID 59337332) is 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone is COC12CC3CC(C1)C(CC(=O)N1CC(Oc4ccccc4)C1)(c1ccc(F)cc1)C(C3)C2.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
The InChIKey is HGRUNERBEXAGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO3/c1-32-27-13-19-11-21(14-27)28(22(12-19)15-27,20-7-9-23(29)10-8-20)16-26(31)30-17-25(18-30)33-24-5-3-2-4-6-24/h2-10,19,21-22,25H,11-18H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone has a molecular weight of 449.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone is sourced from PubChem (CID 59337332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).