2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one

C20H20FNO2 — CID 84612570

IUPAC2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESO=C1CC2CCC1C(c1cccc(O)c1)N2Cc1ccc(F)cc1
InChIInChI=1S/C20H20FNO2/c21-15-6-4-13(5-7-15)12-22-16-8-9-18(19(24)11-16)20(22)14-2-1-3-17(23)10-14/h1-7,10,16,18,20,23H,8-9,11-12H2
InChIKeyLRPCCVKTXUNLSP-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.83
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one

2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612570) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612570
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESO=C1CC2CCC1C(c1cccc(O)c1)N2Cc1ccc(F)cc1
InChIInChI=1S/C20H20FNO2/c21-15-6-4-13(5-7-15)12-22-16-8-9-18(19(24)11-16)20(22)14-2-1-3-17(23)10-14/h1-7,10,16,18,20,23H,8-9,11-12H2
InChIKeyLRPCCVKTXUNLSP-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612570) is 2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one is O=C1CC2CCC1C(c1cccc(O)c1)N2Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is LRPCCVKTXUNLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c21-15-6-4-13(5-7-15)12-22-16-8-9-18(19(24)11-16)20(22)14-2-1-3-17(23)10-14/h1-7,10,16,18,20,23H,8-9,11-12H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 325.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).