(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one

C19H19NO2 — CID 53342321

IUPAC(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
SMILESO=C1C[C@@H]2CC[C@H]1[C@H](c1ccc(O)cc1)N2c1ccccc1
InChIInChI=1S/C19H19NO2/c21-16-9-6-13(7-10-16)19-17-11-8-15(12-18(17)22)20(19)14-4-2-1-3-5-14/h1-7,9-10,15,17,19,21H,8,11-12H2/t15-,17+,19-/m0/s1
InChIKeyAYZRVYBDYAIZDL-WDYCEAGBSA-N
MW293.37 g/mol
LogP3.69
Rot. Bonds2

About (1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one

(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 53342321) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID53342321
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
SMILESO=C1C[C@@H]2CC[C@H]1[C@H](c1ccc(O)cc1)N2c1ccccc1
InChIInChI=1S/C19H19NO2/c21-16-9-6-13(7-10-16)19-17-11-8-15(12-18(17)22)20(19)14-4-2-1-3-5-14/h1-7,9-10,15,17,19,21H,8,11-12H2/t15-,17+,19-/m0/s1
InChIKeyAYZRVYBDYAIZDL-WDYCEAGBSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3R,4R)-2,3-diphenyl-2-azabicyclo[2.2.2]octan-5-one
CID 15352461
(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 11404162
3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612634
3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612639
(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 102491604
4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile
CID 53342492
(1R,3R,4R)-2,3-bis(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 102349087
3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612651
3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612679
3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
CID 84612579
3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612669
2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579638

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of (1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one (CID 53342321) is (1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for (1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for (1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one is O=C1C[C@@H]2CC[C@H]1[C@H](c1ccc(O)cc1)N2c1ccccc1.
What is the InChIKey of (1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is AYZRVYBDYAIZDL-WDYCEAGBSA-N. The full InChI is InChI=1S/C19H19NO2/c21-16-9-6-13(7-10-16)19-17-11-8-15(12-18(17)22)20(19)14-4-2-1-3-5-14/h1-7,9-10,15,17,19,21H,8,11-12H2/t15-,17+,19-/m0/s1.
What are the key properties of (1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 293.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 53342321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).