2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one

C20H19NO — CID 163067127

IUPAC2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1C2C=C(c3ccccc3)C(CC2)N1Cc1ccccc1
InChIInChI=1S/C20H19NO/c22-20-17-11-12-19(18(13-17)16-9-5-2-6-10-16)21(20)14-15-7-3-1-4-8-15/h1-10,13,17,19H,11-12,14H2
InChIKeyUTPVTAHVWBRKEL-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.89
Rot. Bonds3

About 2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one

2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 163067127) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one
PubChem CID163067127
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1C2C=C(c3ccccc3)C(CC2)N1Cc1ccccc1
InChIInChI=1S/C20H19NO/c22-20-17-11-12-19(18(13-17)16-9-5-2-6-10-16)21(20)14-15-7-3-1-4-8-15/h1-10,13,17,19H,11-12,14H2
InChIKeyUTPVTAHVWBRKEL-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
(3R,5R)-1-benzyl-3-methyl-5-phenylpyrrolidin-2-one
CID 102276897
2-benzyl-6-methylidene-2-azabicyclo[2.2.1]heptan-3-one
CID 59730616
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
1-benzyl-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide
CID 122391556
8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 53484443
1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318444
(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 102256466
3-benzyl-4-cyclopropyl-1,3-oxazolidine-2,5-dione
CID 11020718
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of 2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one (CID 163067127) is 2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for 2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for 2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one is O=C1C2C=C(c3ccccc3)C(CC2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is UTPVTAHVWBRKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c22-20-17-11-12-19(18(13-17)16-9-5-2-6-10-16)21(20)14-15-7-3-1-4-8-15/h1-10,13,17,19H,11-12,14H2.
What are the key properties of 2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one?
2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 289.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-phenyl-2-azabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 163067127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).