1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone

C17H18N2O — CID 79960196

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone
SMILESO=C(c1ccc2ccccc2c1)C1CN2CCN1CC2
InChIInChI=1S/C17H18N2O/c20-17(16-12-18-7-9-19(16)10-8-18)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16H,7-10,12H2
InChIKeyPNFYIMMRTJUFKD-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.02
Rot. Bonds2

About 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone

1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone (PubChem CID 79960196) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone
PubChem CID79960196
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone
SMILESO=C(c1ccc2ccccc2c1)C1CN2CCN1CC2
InChIInChI=1S/C17H18N2O/c20-17(16-12-18-7-9-19(16)10-8-18)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16H,7-10,12H2
InChIKeyPNFYIMMRTJUFKD-UHFFFAOYSA-N
XLogP2.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone
CID 79960184
1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone
CID 79960181
naphthalene-2-carboxylic acid
CID 175967775
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934
dinaphthalen-2-ylmethanone
CID 10945915
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
[(2R,3S)-3-[4-[(2S,3R)-3-(naphthalene-2-carbonyl)oxiran-2-yl]phenyl]oxiran-2-yl]-naphthalen-2-ylmethanone
CID 10766739
2-naphthalen-2-yl-2-oxoacetyl chloride
CID 19347531
7-bicyclo[4.2.0]octa-1,3,5-trienyl(naphthalen-2-yl)methanone
CID 64982460
naphthalen-2-yl-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 10355976

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone (CID 79960196) is 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone is O=C(c1ccc2ccccc2c1)C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone?
The InChIKey is PNFYIMMRTJUFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c20-17(16-12-18-7-9-19(16)10-8-18)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16H,7-10,12H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone?
1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone has a molecular weight of 266.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone is sourced from PubChem (CID 79960196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).