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

C17H18N2O — CID 79960184

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone
SMILESO=C(c1cccc2ccccc12)C1CN2CCN1CC2
InChIInChI=1S/C17H18N2O/c20-17(16-12-18-8-10-19(16)11-9-18)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,16H,8-12H2
InChIKeyJXIXBAPLFVZVGH-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.02
Rot. Bonds2

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

1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone (PubChem CID 79960184) 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-1-yl)methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone
PubChem CID79960184
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone
SMILESO=C(c1cccc2ccccc12)C1CN2CCN1CC2
InChIInChI=1S/C17H18N2O/c20-17(16-12-18-8-10-19(16)11-9-18)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,16H,8-12H2
InChIKeyJXIXBAPLFVZVGH-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

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Related Compounds

1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-2-yl)methanone
CID 79960196
[(3S)-1-cyclobutylpiperidin-3-yl]-naphthalen-1-ylmethanone
CID 42357685
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
naphthalen-1-yl-(1-propan-2-ylpiperidin-4-yl)methanone
CID 144874180
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone
CID 79960182
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
[(3R)-1-(2-hydroxybenzoyl)piperidin-3-yl]-naphthalen-1-ylmethanone
CID 95728859
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-naphthalen-1-ylmethanone
CID 115997804
7-bicyclo[4.2.0]octa-1,3,5-trienyl(naphthalen-1-yl)methanone
CID 64982163
[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]-naphthalen-1-ylmethanone
CID 122243216
(4-cyclopropyl-2-phenylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 90566745
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone (CID 79960184) is 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone is O=C(c1cccc2ccccc12)C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone?
The InChIKey is JXIXBAPLFVZVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c20-17(16-12-18-8-10-19(16)11-9-18)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,16H,8-12H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone?
1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-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-1-yl)methanone is sourced from PubChem (CID 79960184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).