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

C16H21N3O2 — CID 1214361

IUPAC2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
SMILESO=C(C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O)Nc1ccccc1
InChIInChI=1S/C16H21N3O2/c20-15(17-11-6-2-1-3-7-11)10-14-16(21)19-13-9-5-4-8-12(13)18-14/h1-3,6-7,12-14,18H,4-5,8-10H2,(H,17,20)(H,19,21)/t12-,13-,14-/m0/s1
InChIKeyAIKBGOLKCFZIGN-IHRRRGAJSA-N
MW287.36 g/mol
LogP1.41
Rot. Bonds3

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

2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide (PubChem CID 1214361) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
PubChem CID1214361
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
SMILESO=C(C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O)Nc1ccccc1
InChIInChI=1S/C16H21N3O2/c20-15(17-11-6-2-1-3-7-11)10-14-16(21)19-13-9-5-4-8-12(13)18-14/h1-3,6-7,12-14,18H,4-5,8-10H2,(H,17,20)(H,19,21)/t12-,13-,14-/m0/s1
InChIKeyAIKBGOLKCFZIGN-IHRRRGAJSA-N
XLogP1.41
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 11883430
2-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 6546718
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide
CID 51713901
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 11883464
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 1214364
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7325356
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 41168895
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 124723682
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 11883474
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 40975620
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 124717068
2-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,3-dichlorophenyl)acetamide
CID 40975642

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide (CID 1214361) is 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide is O=C(C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O)Nc1ccccc1.
What is the InChIKey of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide?
The InChIKey is AIKBGOLKCFZIGN-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-15(17-11-6-2-1-3-7-11)10-14-16(21)19-13-9-5-4-8-12(13)18-14/h1-3,6-7,12-14,18H,4-5,8-10H2,(H,17,20)(H,19,21)/t12-,13-,14-/m0/s1.
What are the key properties of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide?
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide has a molecular weight of 287.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide is sourced from PubChem (CID 1214361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).