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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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).