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

C22H28FNO3 — CID 24945801

IUPAC2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCOC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C22H28FNO3/c1-27-21-8-14-6-16(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
InChIKeyAVSPWVIWVZFZOT-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.88
Rot. Bonds4

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

2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 24945801) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID24945801
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCOC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2
InChIInChI=1S/C22H28FNO3/c1-27-21-8-14-6-16(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
InChIKeyAVSPWVIWVZFZOT-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 24945801) is 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is COC12CC3CC(C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)C(C3)C2.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is AVSPWVIWVZFZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-27-21-8-14-6-16(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-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 373.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 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-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 24945801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).