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

C16H20FN3O2 — CID 51713901

IUPAC2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(C[C@H]1N[C@H]2CCCC[C@H]2NC1=O)Nc1cccc(F)c1
InChIInChI=1S/C16H20FN3O2/c17-10-4-3-5-11(8-10)18-15(21)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h3-5,8,12-14,19H,1-2,6-7,9H2,(H,18,21)(H,20,22)/t12-,13+,14+/m0/s1
InChIKeyXLHXJMXTDYAYLA-BFHYXJOUSA-N
MW305.35 g/mol
LogP1.55
Rot. Bonds3

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

2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 51713901) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide
PubChem CID51713901
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(C[C@H]1N[C@H]2CCCC[C@H]2NC1=O)Nc1cccc(F)c1
InChIInChI=1S/C16H20FN3O2/c17-10-4-3-5-11(8-10)18-15(21)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h3-5,8,12-14,19H,1-2,6-7,9H2,(H,18,21)(H,20,22)/t12-,13+,14+/m0/s1
InChIKeyXLHXJMXTDYAYLA-BFHYXJOUSA-N
XLogP1.55
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide with MolForge

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Related Compounds

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-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-[(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-[(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,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,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-[2-(trifluoromethyl)phenyl]acetamide
CID 124723682
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,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 41385171
N-(3-fluorophenyl)-2-pyrrolidin-2-ylacetamide
CID 61371784

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 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) is 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide is O=C(C[C@H]1N[C@H]2CCCC[C@H]2NC1=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is XLHXJMXTDYAYLA-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H20FN3O2/c17-10-4-3-5-11(8-10)18-15(21)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h3-5,8,12-14,19H,1-2,6-7,9H2,(H,18,21)(H,20,22)/t12-,13+,14+/m0/s1.
What are the key properties of 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide?
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 305.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 51713901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).