2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione

C15H16N2O2 — CID 18645244

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H]1CN2CCC1CC2
InChIInChI=1S/C15H16N2O2/c18-14-11-3-1-2-4-12(11)15(19)17(14)13-9-16-7-5-10(13)6-8-16/h1-4,10,13H,5-9H2/t13-/m0/s1
InChIKeyFVVWEQDRFNNADY-ZDUSSCGKSA-N
MW256.30 g/mol
LogP1.38
Rot. Bonds1

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione (PubChem CID 18645244) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
PubChem CID18645244
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H]1CN2CCC1CC2
InChIInChI=1S/C15H16N2O2/c18-14-11-3-1-2-4-12(11)15(19)17(14)13-9-16-7-5-10(13)6-8-16/h1-4,10,13H,5-9H2/t13-/m0/s1
InChIKeyFVVWEQDRFNNADY-ZDUSSCGKSA-N
XLogP1.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684
(3aS)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione
CID 70188460
6-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylbenzo[de]isoquinoline-1,3-dione
CID 142101682
5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 70042325
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one
CID 11779116
2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one
CID 15656877
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid
CID 22866647
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]isoquinolin-1-one
CID 15656870
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 6337614
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 1296952
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 11906128

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione (CID 18645244) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@H]1CN2CCC1CC2.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione?
The InChIKey is FVVWEQDRFNNADY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-14-11-3-1-2-4-12(11)15(19)17(14)13-9-16-7-5-10(13)6-8-16/h1-4,10,13H,5-9H2/t13-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione has a molecular weight of 256.30 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 18645244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).