2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one

C19H22N2O — CID 163212941

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c2C(=CCC3)CN1C1CN2CCC1CC2
InChIInChI=1S/C19H22N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4-6,13,17H,1,3,7-12H2
InChIKeyFWMBRBWWQKDJQC-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.57
Rot. Bonds1

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one

2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one (PubChem CID 163212941) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one
PubChem CID163212941
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3c2C(=CCC3)CN1C1CN2CCC1CC2
InChIInChI=1S/C19H22N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4-6,13,17H,1,3,7-12H2
InChIKeyFWMBRBWWQKDJQC-UHFFFAOYSA-N
XLogP2.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one with MolForge

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Related Compounds

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)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684
(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-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 70093454
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 91903011
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
CID 18645244
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 68902126
10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride
CID 70896242
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;(E)-but-2-enedioic acid
CID 71511340
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;nitric acid
CID 71511254
6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
CID 53317927
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;2-oxopropanoic acid
CID 71511316

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one (CID 163212941) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3c2C(=CCC3)CN1C1CN2CCC1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one?
The InChIKey is FWMBRBWWQKDJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4-6,13,17H,1,3,7-12H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one?
2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one has a molecular weight of 294.40 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 163212941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).