2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one

C20H24N2O — CID 19769699

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
SMILESCN1C2CCC1CC(n1cc3c4c(cccc4c1=O)CCC3)C2
InChIInChI=1S/C20H24N2O/c1-21-15-8-9-16(21)11-17(10-15)22-12-14-6-2-4-13-5-3-7-18(19(13)14)20(22)23/h3,5,7,12,15-17H,2,4,6,8-11H2,1H3
InChIKeyMCCINPOHGRZQKA-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.29
Rot. Bonds1

About 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one (PubChem CID 19769699) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
PubChem CID19769699
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
SMILESCN1C2CCC1CC(n1cc3c4c(cccc4c1=O)CCC3)C2
InChIInChI=1S/C20H24N2O/c1-21-15-8-9-16(21)11-17(10-15)22-12-14-6-2-4-13-5-3-7-18(19(13)14)20(22)23/h3,5,7,12,15-17H,2,4,6,8-11H2,1H3
InChIKeyMCCINPOHGRZQKA-UHFFFAOYSA-N
XLogP3.29
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one (CID 19769699) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one is CN1C2CCC1CC(n1cc3c4c(cccc4c1=O)CCC3)C2.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
The InChIKey is MCCINPOHGRZQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-21-15-8-9-16(21)11-17(10-15)22-12-14-6-2-4-13-5-3-7-18(19(13)14)20(22)23/h3,5,7,12,15-17H,2,4,6,8-11H2,1H3.
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one has a molecular weight of 308.43 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5,6-dihydro-4H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 19769699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).