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

C27H30FNO2 — CID 59337201

IUPAC2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(Oc2ccccc2)C1
InChIInChI=1S/C27H30FNO2/c28-23-8-6-20(7-9-23)27(21-11-18-10-19(13-21)14-22(27)12-18)15-26(30)29-16-25(17-29)31-24-4-2-1-3-5-24/h1-9,18-19,21-22,25H,10-17H2
InChIKeyBIQZBOPLLUGMIZ-UHFFFAOYSA-N
MW419.54 g/mol
LogP5.20
Rot. Bonds5

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

2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone (PubChem CID 59337201) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
PubChem CID59337201
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Name2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(Oc2ccccc2)C1
InChIInChI=1S/C27H30FNO2/c28-23-8-6-20(7-9-23)27(21-11-18-10-19(13-21)14-22(27)12-18)15-26(30)29-16-25(17-29)31-24-4-2-1-3-5-24/h1-9,18-19,21-22,25H,10-17H2
InChIKeyBIQZBOPLLUGMIZ-UHFFFAOYSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone (CID 59337201) is 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone is O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(Oc2ccccc2)C1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
The InChIKey is BIQZBOPLLUGMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2/c28-23-8-6-20(7-9-23)27(21-11-18-10-19(13-21)14-22(27)12-18)15-26(30)29-16-25(17-29)31-24-4-2-1-3-5-24/h1-9,18-19,21-22,25H,10-17H2.
What are the key properties of 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone has a molecular weight of 419.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone is sourced from PubChem (CID 59337201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).