2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone

C21H26FNO3 — CID 118370549

IUPAC2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone
SMILESCOC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C3)O4)C1
InChIInChI=1S/C21H26FNO3/c1-25-19-11-23(12-19)20(24)10-21(13-2-4-16(22)5-3-13)14-6-17-8-15(21)9-18(7-14)26-17/h2-5,14-15,17-19H,6-12H2,1H3
InChIKeyVCJOMGPXUACHSZ-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.90
Rot. Bonds4

About 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone

2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone (PubChem CID 118370549) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone
PubChem CID118370549
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone
SMILESCOC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C3)O4)C1
InChIInChI=1S/C21H26FNO3/c1-25-19-11-23(12-19)20(24)10-21(13-2-4-16(22)5-3-13)14-6-17-8-15(21)9-18(7-14)26-17/h2-5,14-15,17-19H,6-12H2,1H3
InChIKeyVCJOMGPXUACHSZ-UHFFFAOYSA-N
XLogP2.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
CID 59337332
[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate
CID 59336971
2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337152
methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
CID 24945562
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)-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-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 59337200
N-(2,2-dimethylpropyl)-2-(6-methyl-2-phenyl-2-adamantyl)acetamide;2-[9-(4-fluorophenyl)-3-methoxy-9-bicyclo[3.3.1]nonanyl]-1-(3-hydroxyazetidin-1-yl)ethanone;2-(6-methyl-2-phenyl-2-adamantyl)-1-morpholin-4-ylethanone;2-(6-methyl-2-phenyl-2-adamantyl)-N-(pyridin-2-ylmethyl)acetamide
CID 90882576
N-(4-fluorophenyl)-4-(3-methoxypyrrolidin-1-yl)-4-oxobutanamide
CID 108754190
2-(6-methyl-2-phenyl-2-adamantyl)-1-[3-(2H-tetrazol-5-yl)azetidin-1-yl]ethanone
CID 59337341

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone (CID 118370549) is 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone is COC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC2CC(C3)O4)C1.
What is the InChIKey of 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone?
The InChIKey is VCJOMGPXUACHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-25-19-11-23(12-19)20(24)10-21(13-2-4-16(22)5-3-13)14-6-17-8-15(21)9-18(7-14)26-17/h2-5,14-15,17-19H,6-12H2,1H3.
What are the key properties of 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone?
2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone has a molecular weight of 359.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone is sourced from PubChem (CID 118370549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).