2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide

C11H19N3O2 — CID 97183703

IUPAC2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1N[C@H]2CCCC[C@H]2NC1=O
InChIInChI=1S/C11H19N3O2/c1-12-10(15)6-9-11(16)14-8-5-3-2-4-7(8)13-9/h7-9,13H,2-6H2,1H3,(H,12,15)(H,14,16)/t7-,8+,9-/m0/s1
InChIKeyYEEZKNHYBGPODT-YIZRAAEISA-N
MW225.29 g/mol
LogP-0.48
Rot. Bonds2

About 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide

2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide (PubChem CID 97183703) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide
PubChem CID97183703
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1N[C@H]2CCCC[C@H]2NC1=O
InChIInChI=1S/C11H19N3O2/c1-12-10(15)6-9-11(16)14-8-5-3-2-4-7(8)13-9/h7-9,13H,2-6H2,1H3,(H,12,15)(H,14,16)/t7-,8+,9-/m0/s1
InChIKeyYEEZKNHYBGPODT-YIZRAAEISA-N
XLogP-0.48
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide (CID 97183703) is 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1N[C@H]2CCCC[C@H]2NC1=O.
What is the InChIKey of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide?
The InChIKey is YEEZKNHYBGPODT-YIZRAAEISA-N. The full InChI is InChI=1S/C11H19N3O2/c1-12-10(15)6-9-11(16)14-8-5-3-2-4-7(8)13-9/h7-9,13H,2-6H2,1H3,(H,12,15)(H,14,16)/t7-,8+,9-/m0/s1.
What are the key properties of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide?
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide has a molecular weight of 225.29 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide is sourced from PubChem (CID 97183703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).