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

C20H21NO3 — CID 84612639

IUPAC3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCOc1cccc(N2C3CCC(C(=O)C3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C20H21NO3/c1-24-17-4-2-3-14(11-17)21-15-7-10-18(19(23)12-15)20(21)13-5-8-16(22)9-6-13/h2-6,8-9,11,15,18,20,22H,7,10,12H2,1H3
InChIKeyWJFQRRWLDIUAOH-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.70
Rot. Bonds3

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

3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612639) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612639
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCOc1cccc(N2C3CCC(C(=O)C3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C20H21NO3/c1-24-17-4-2-3-14(11-17)21-15-7-10-18(19(23)12-15)20(21)13-5-8-16(22)9-6-13/h2-6,8-9,11,15,18,20,22H,7,10,12H2,1H3
InChIKeyWJFQRRWLDIUAOH-UHFFFAOYSA-N
XLogP3.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612634
(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 53342321
(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 102491604
(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 11404162
3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612651
2-ethyl-3-(4-hydroxy-3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612534
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitro-4-phenylpiperidin-2-one
CID 127032375
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108581809
4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]phenol
CID 78833986
(1R,4R,5R)-2,5-bis(3-methoxyphenyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 46850496

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612639) is 3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one is COc1cccc(N2C3CCC(C(=O)C3)C2c2ccc(O)cc2)c1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is WJFQRRWLDIUAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-24-17-4-2-3-14(11-17)21-15-7-10-18(19(23)12-15)20(21)13-5-8-16(22)9-6-13/h2-6,8-9,11,15,18,20,22H,7,10,12H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 323.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).