(2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate

C24H26FNO3 — CID 91543998

IUPAC(2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)OC1CN(CC(=O)c2ccccc2)C2CCCC1C2
InChIInChI=1S/C24H26FNO3/c25-20-11-9-17(10-12-20)13-24(28)29-23-16-26(21-8-4-7-19(23)14-21)15-22(27)18-5-2-1-3-6-18/h1-3,5-6,9-12,19,21,23H,4,7-8,13-16H2
InChIKeyVLYPMARAXKQKAT-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.04
Rot. Bonds6

About (2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate

(2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate (PubChem CID 91543998) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is (2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name(2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate
PubChem CID91543998
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name(2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)OC1CN(CC(=O)c2ccccc2)C2CCCC1C2
InChIInChI=1S/C24H26FNO3/c25-20-11-9-17(10-12-20)13-24(28)29-23-16-26(21-8-4-7-19(23)14-21)15-22(27)18-5-2-1-3-6-18/h1-3,5-6,9-12,19,21,23H,4,7-8,13-16H2
InChIKeyVLYPMARAXKQKAT-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate?
The IUPAC name of (2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate (CID 91543998) is (2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate.
What is the SMILES notation for (2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate?
The canonical SMILES for (2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate is O=C(Cc1ccc(F)cc1)OC1CN(CC(=O)c2ccccc2)C2CCCC1C2.
What is the InChIKey of (2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate?
The InChIKey is VLYPMARAXKQKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3/c25-20-11-9-17(10-12-20)13-24(28)29-23-16-26(21-8-4-7-19(23)14-21)15-22(27)18-5-2-1-3-6-18/h1-3,5-6,9-12,19,21,23H,4,7-8,13-16H2.
What are the key properties of (2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate?
(2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate has a molecular weight of 395.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenacyl-2-azabicyclo[3.3.1]nonan-4-yl) 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 91543998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).