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

C21H23NO2 — CID 84612579

IUPAC3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
SMILESCc1cccc(CN2C3CCC(C(=O)C3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C21H23NO2/c1-14-3-2-4-15(11-14)13-22-17-7-10-19(20(24)12-17)21(22)16-5-8-18(23)9-6-16/h2-6,8-9,11,17,19,21,23H,7,10,12-13H2,1H3
InChIKeyHVQUXFJFNDVFJH-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.00
Rot. Bonds3

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

3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612579) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612579
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
SMILESCc1cccc(CN2C3CCC(C(=O)C3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C21H23NO2/c1-14-3-2-4-15(11-14)13-22-17-7-10-19(20(24)12-17)21(22)16-5-8-18(23)9-6-16/h2-6,8-9,11,17,19,21,23H,7,10,12-13H2,1H3
InChIKeyHVQUXFJFNDVFJH-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl]-3-(3-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612570
3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612639
(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 53342321
3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one
CID 84612545
2,3-dimethyl-1-[(3-methylphenyl)methyl]piperidin-4-one
CID 79398439
9-cyclopropyl-1-[(3-methylphenyl)methyl]-1,9-diazaspiro[4.5]decan-10-one
CID 162626884
1-[(3R)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 124760656
7-benzyl-7-azabicyclo[2.2.1]heptan-2-one
CID 83679878
5-[(4-hydroxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 848307
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
N-(3-aminopropyl)-4-(2-ethyl-5-oxo-2-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 84613389
3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612669

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one (CID 84612579) is 3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one is Cc1cccc(CN2C3CCC(C(=O)C3)C2c2ccc(O)cc2)c1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is HVQUXFJFNDVFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-3-2-4-15(11-14)13-22-17-7-10-19(20(24)12-17)21(22)16-5-8-18(23)9-6-16/h2-6,8-9,11,17,19,21,23H,7,10,12-13H2,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one?
3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 321.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).