2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one

C20H21NO — CID 150783862

IUPAC2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCC1(c2ccccc2)C(=O)C2(c3ccccc3)CCN1CC2
InChIInChI=1S/C20H21NO/c1-19(16-8-4-2-5-9-16)18(22)20(12-14-21(19)15-13-20)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
InChIKeyKCLCXWQAGWTDFP-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.52
Rot. Bonds2

About 2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one

2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 150783862) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one
PubChem CID150783862
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one
SMILESCC1(c2ccccc2)C(=O)C2(c3ccccc3)CCN1CC2
InChIInChI=1S/C20H21NO/c1-19(16-8-4-2-5-9-16)18(22)20(12-14-21(19)15-13-20)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
InChIKeyKCLCXWQAGWTDFP-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one (CID 150783862) is 2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one is CC1(c2ccccc2)C(=O)C2(c3ccccc3)CCN1CC2.
What is the InChIKey of 2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is KCLCXWQAGWTDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-19(16-8-4-2-5-9-16)18(22)20(12-14-21(19)15-13-20)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3.
What are the key properties of 2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one?
2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 291.39 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,4-diphenyl-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 150783862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).