4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile

C20H18N2O — CID 53342492

IUPAC4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2[C@@H]3CC[C@@H](CC3=O)N2c2ccccc2)cc1
InChIInChI=1S/C20H18N2O/c21-13-14-6-8-15(9-7-14)20-18-11-10-17(12-19(18)23)22(20)16-4-2-1-3-5-16/h1-9,17-18,20H,10-12H2/t17-,18+,20-/m0/s1
InChIKeyJYWAQDNWQYDEIJ-NSHGMRRFSA-N
MW302.38 g/mol
LogP3.86
Rot. Bonds2

About 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile

4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile (PubChem CID 53342492) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile
PubChem CID53342492
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2[C@@H]3CC[C@@H](CC3=O)N2c2ccccc2)cc1
InChIInChI=1S/C20H18N2O/c21-13-14-6-8-15(9-7-14)20-18-11-10-17(12-19(18)23)22(20)16-4-2-1-3-5-16/h1-9,17-18,20H,10-12H2/t17-,18+,20-/m0/s1
InChIKeyJYWAQDNWQYDEIJ-NSHGMRRFSA-N
XLogP3.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile with MolForge

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Related Compounds

(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 11404162
(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)-2,3-bis(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 102349087
3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612639
4-[(2S,3S)-3,5-dimethyl-4-oxo-1-phenyl-2,3-dihydropyridin-2-yl]benzonitrile
CID 53375337
4-[(1R,2S,6R,9R)-4,11-diphenyl-5,10-dioxa-4,11-diazatricyclo[7.2.1.02,6]dodecan-3-yl]benzonitrile
CID 24854136
4-[(3S,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzonitrile
CID 100883825
4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride
CID 164578551
4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
CID 54101496
4-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzonitrile
CID 56695839
ethane;4-(5-oxopyrrolidin-2-yl)benzonitrile
CID 143222280

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile?
The IUPAC name of 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile (CID 53342492) is 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile.
What is the SMILES notation for 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile?
The canonical SMILES for 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile is N#Cc1ccc([C@H]2[C@@H]3CC[C@@H](CC3=O)N2c2ccccc2)cc1.
What is the InChIKey of 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile?
The InChIKey is JYWAQDNWQYDEIJ-NSHGMRRFSA-N. The full InChI is InChI=1S/C20H18N2O/c21-13-14-6-8-15(9-7-14)20-18-11-10-17(12-19(18)23)22(20)16-4-2-1-3-5-16/h1-9,17-18,20H,10-12H2/t17-,18+,20-/m0/s1.
What are the key properties of 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile?
4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R,4S)-5-oxo-2-phenyl-2-azabicyclo[2.2.2]octan-3-yl]benzonitrile is sourced from PubChem (CID 53342492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).