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

C27H30FNO3 — CID 59337093

IUPAC2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(O)(C3)C2)N1CC(Oc2ccccc2)C1
InChIInChI=1S/C27H30FNO3/c28-22-8-6-19(7-9-22)27(20-10-18-11-21(27)14-26(31,12-18)13-20)15-25(30)29-16-24(17-29)32-23-4-2-1-3-5-23/h1-9,18,20-21,24,31H,10-17H2
InChIKeyHZDTUANUYUQPLT-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.31
Rot. Bonds5

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

2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone (PubChem CID 59337093) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
PubChem CID59337093
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(O)(C3)C2)N1CC(Oc2ccccc2)C1
InChIInChI=1S/C27H30FNO3/c28-22-8-6-19(7-9-22)27(20-10-18-11-21(27)14-26(31,12-18)13-20)15-25(30)29-16-24(17-29)32-23-4-2-1-3-5-23/h1-9,18,20-21,24,31H,10-17H2
InChIKeyHZDTUANUYUQPLT-UHFFFAOYSA-N
XLogP4.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.31
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-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone (CID 59337093) is 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone is O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(O)(C3)C2)N1CC(Oc2ccccc2)C1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
The InChIKey is HZDTUANUYUQPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c28-22-8-6-19(7-9-22)27(20-10-18-11-21(27)14-26(31,12-18)13-20)15-25(30)29-16-24(17-29)32-23-4-2-1-3-5-23/h1-9,18,20-21,24,31H,10-17H2.
What are the key properties of 2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone?
2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone has a molecular weight of 435.54 g/mol, XLogP of 4.31, 5 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-hydroxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone is sourced from PubChem (CID 59337093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).