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

C16H19ClFN3O2 — CID 40975620

IUPAC2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H19ClFN3O2/c17-10-7-9(5-6-11(10)18)19-15(22)8-14-16(23)21-13-4-2-1-3-12(13)20-14/h5-7,12-14,20H,1-4,8H2,(H,19,22)(H,21,23)/t12-,13-,14-/m0/s1
InChIKeyVWBDEWVUXHTTKL-IHRRRGAJSA-N
MW339.80 g/mol
LogP2.21
Rot. Bonds3

About 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

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 (PubChem CID 40975620) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 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-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID40975620
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC Name2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H19ClFN3O2/c17-10-7-9(5-6-11(10)18)19-15(22)8-14-16(23)21-13-4-2-1-3-12(13)20-14/h5-7,12-14,20H,1-4,8H2,(H,19,22)(H,21,23)/t12-,13-,14-/m0/s1
InChIKeyVWBDEWVUXHTTKL-IHRRRGAJSA-N
XLogP2.21
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-(4-fluorophenyl)acetamide
CID 6546718
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-[(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-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 11883430
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 1214361
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
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 124757862
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,4-dichlorophenyl)acetamide
CID 11897614
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 41385171
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,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 11883464

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-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 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) is 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.
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-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 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 is O=C(C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O)Nc1ccc(F)c(Cl)c1.
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-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is VWBDEWVUXHTTKL-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c17-10-7-9(5-6-11(10)18)19-15(22)8-14-16(23)21-13-4-2-1-3-12(13)20-14/h5-7,12-14,20H,1-4,8H2,(H,19,22)(H,21,23)/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-(3-chloro-4-fluorophenyl)acetamide?
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 has a molecular weight of 339.80 g/mol, XLogP of 2.21, 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-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 40975620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).