2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one

C19H20N2O — CID 11779116

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)CN1[C@H]1CN2CCC1CC2
InChIInChI=1S/C19H20N2O/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/h1-6,13,17H,7-12H2/t17-/m0/s1
InChIKeyVCHJWOMYKAVXSP-KRWDZBQOSA-N
MW292.38 g/mol
LogP2.89
Rot. Bonds1

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one (PubChem CID 11779116) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one
PubChem CID11779116
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)CN1[C@H]1CN2CCC1CC2
InChIInChI=1S/C19H20N2O/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/h1-6,13,17H,7-12H2/t17-/m0/s1
InChIKeyVCHJWOMYKAVXSP-KRWDZBQOSA-N
XLogP2.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

Palonosetron
CID 6337614
Palonosetron Hydrochloride
CID 6918303
Palonosetron, (3aR)-
CID 148211
Naphthalenediimide
CID 157464
Bunaftine
CID 36131
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
Azonafide
CID 9948896
RS 42358-197
CID 148209
6-Amino-2-(1-aza-bicyclo[2.2.2]oct-3-yl)-benzo[de]isoquinoline-1,3-dione
CID 9905203
2-(5-Selenocyanato-pentyl)-benzo[de]isoquinoline 1,3-dione
CID 11983313

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one (CID 11779116) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3cccc(c23)CN1[C@H]1CN2CCC1CC2.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one?
The InChIKey is VCHJWOMYKAVXSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O/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/h1-6,13,17H,7-12H2/t17-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one has a molecular weight of 292.38 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 11779116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).