(2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one

C10H10N2O — CID 139094638

IUPAC(2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one
SMILESO=C1N[C@@H]2c3ccccc3CN[C@H]12
InChIInChI=1S/C10H10N2O/c13-10-9-8(12-10)7-4-2-1-3-6(7)5-11-9/h1-4,8-9,11H,5H2,(H,12,13)/t8-,9+/m1/s1
InChIKeyFXMSZVLZESJTMY-BDAKNGLRSA-N
MW174.20 g/mol
LogP0.33
Rot. Bonds

About (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one

(2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one (PubChem CID 139094638) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one.

Molecular Properties

Compound Name(2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one
PubChem CID139094638
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name(2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one
SMILESO=C1N[C@@H]2c3ccccc3CN[C@H]12
InChIInChI=1S/C10H10N2O/c13-10-9-8(12-10)7-4-2-1-3-6(7)5-11-9/h1-4,8-9,11H,5H2,(H,12,13)/t8-,9+/m1/s1
InChIKeyFXMSZVLZESJTMY-BDAKNGLRSA-N
XLogP0.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one with MolForge

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Related Compounds

1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
4-(2,3-dihydro-1H-isoindol-1-yl)cyclohexan-1-amine
CID 83261375
1-(1-azabicyclo[2.2.2]octan-2-yl)-2,3-dihydro-1H-isoindole
CID 90693378
1-(2-ethylcyclohexyl)-2,3-dihydro-1H-isoindole
CID 65047102
(1S)-1-fluoro-2,3-dihydro-1H-isoindole
CID 97110854
1-ethynyl-2,3-dihydro-1H-isoindole
CID 137352991
1,2,2a,3,4,8b-hexahydrocyclobuta[c]isoquinoline
CID 154316828
(4bR,10bR)-4b,5,6,10b,11,12-hexahydroisoquinolino[4,3-c]quinoline
CID 15939421
2,3-dihydro-1H-isoindole-1-sulfonyl chloride
CID 174934831
(1R)-1-propan-2-yl-2,3-dihydro-1H-isoindole
CID 158376445
(1aR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[c]isoquinoline
CID 135278031
(1R)-1-tert-butyl-2,3-dihydro-1H-isoindole
CID 139332278

Frequently Asked Questions

What is the IUPAC name of (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one?
The IUPAC name of (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one (CID 139094638) is (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one.
What is the SMILES notation for (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one?
The canonical SMILES for (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one is O=C1N[C@@H]2c3ccccc3CN[C@H]12.
What is the InChIKey of (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one?
The InChIKey is FXMSZVLZESJTMY-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H10N2O/c13-10-9-8(12-10)7-4-2-1-3-6(7)5-11-9/h1-4,8-9,11H,5H2,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one?
(2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one has a molecular weight of 174.20 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,8bR)-2a,3,4,8b-tetrahydro-1H-azeto[3,2-c]isoquinolin-2-one is sourced from PubChem (CID 139094638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).