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

C16H21BrN3O2+ — CID 7269007

IUPAC2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide
SMILESO=C(C[C@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H20BrN3O2/c17-10-5-7-11(8-6-10)18-15(21)9-14-16(22)20-13-4-2-1-3-12(13)19-14/h5-8,12-14,19H,1-4,9H2,(H,18,21)(H,20,22)/p+1/t12-,13+,14-/m1/s1
InChIKeyJQGZXDQESADKOO-HZSPNIEDSA-O
MW367.27 g/mol
LogP1.15
Rot. Bonds3

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

2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide (PubChem CID 7269007) has the molecular formula C16H21BrN3O2+ and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide
PubChem CID7269007
Molecular FormulaC16H21BrN3O2+
Molecular Weight367.27 g/mol
Exact Mass366.08
IUPAC Name2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide
SMILESO=C(C[C@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H20BrN3O2/c17-10-5-7-11(8-6-10)18-15(21)9-14-16(22)20-13-4-2-1-3-12(13)19-14/h5-8,12-14,19H,1-4,9H2,(H,18,21)(H,20,22)/p+1/t12-,13+,14-/m1/s1
InChIKeyJQGZXDQESADKOO-HZSPNIEDSA-O
XLogP1.15
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-fluorophenyl)acetamide
CID 11860816
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-chlorophenyl)acetamide
CID 11892523
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 11883468
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2208287
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 11890102
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7210338
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-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 11897623
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 11897621
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 7259252
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 11883449
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-methylphenyl)acetamide
CID 7135812

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide (CID 7269007) is 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide is O=C(C[C@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide?
The InChIKey is JQGZXDQESADKOO-HZSPNIEDSA-O. The full InChI is InChI=1S/C16H20BrN3O2/c17-10-5-7-11(8-6-10)18-15(21)9-14-16(22)20-13-4-2-1-3-12(13)19-14/h5-8,12-14,19H,1-4,9H2,(H,18,21)(H,20,22)/p+1/t12-,13+,14-/m1/s1.
What are the key properties of 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide?
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 367.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 7269007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).