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

C20H21NO2 — CID 102491604

IUPAC(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCOc1ccc([C@H]2[C@@H]3CC[C@@H](CC3=O)N2c2ccccc2)cc1
InChIInChI=1S/C20H21NO2/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(13-19(18)22)21(20)15-5-3-2-4-6-15/h2-8,10-11,16,18,20H,9,12-13H2,1H3/t16-,18+,20-/m0/s1
InChIKeyLFHACIVCBNLPAU-HQRMLTQVSA-N
MW307.39 g/mol
LogP3.99
Rot. Bonds3

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

(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 102491604) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID102491604
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCOc1ccc([C@H]2[C@@H]3CC[C@@H](CC3=O)N2c2ccccc2)cc1
InChIInChI=1S/C20H21NO2/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(13-19(18)22)21(20)15-5-3-2-4-6-15/h2-8,10-11,16,18,20H,9,12-13H2,1H3/t16-,18+,20-/m0/s1
InChIKeyLFHACIVCBNLPAU-HQRMLTQVSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612634
(1R,3R,4R)-2,3-diphenyl-2-azabicyclo[2.2.2]octan-5-one
CID 15352461
(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 53342321
(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 11404162
3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612639
4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile
CID 53342492
3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612679
(1R,5R)-8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 98116144
(4S,5R)-4,5-bis(4-methoxyphenyl)-1,3-diphenylimidazolidine
CID 10961096
3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612669
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
7,14-bis(4-methoxyphenyl)-4,11-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 5234641

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of (1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one (CID 102491604) is (1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for (1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for (1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one is COc1ccc([C@H]2[C@@H]3CC[C@@H](CC3=O)N2c2ccccc2)cc1.
What is the InChIKey of (1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is LFHACIVCBNLPAU-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H21NO2/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(13-19(18)22)21(20)15-5-3-2-4-6-15/h2-8,10-11,16,18,20H,9,12-13H2,1H3/t16-,18+,20-/m0/s1.
What are the key properties of (1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one?
(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 307.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 102491604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).