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

C16H20Cl2N3O2+ — CID 11897614

IUPAC2-[(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
SMILESO=C(C[C@@H]1[NH2+][C@H]2CCCC[C@H]2NC1=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2N3O2/c17-10-6-5-9(7-11(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)/p+1/t12-,13+,14-/m0/s1
InChIKeyRBRJBWWMUKFSAA-MJBXVCDLSA-O
MW357.26 g/mol
LogP1.70
Rot. Bonds3

About 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

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 (PubChem CID 11897614) has the molecular formula C16H20Cl2N3O2+ and a molecular weight of 357.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11897614
Molecular FormulaC16H20Cl2N3O2+
Molecular Weight357.26 g/mol
Exact Mass356.09
IUPAC Name2-[(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
SMILESO=C(C[C@@H]1[NH2+][C@H]2CCCC[C@H]2NC1=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2N3O2/c17-10-6-5-9(7-11(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)/p+1/t12-,13+,14-/m0/s1
InChIKeyRBRJBWWMUKFSAA-MJBXVCDLSA-O
XLogP1.70
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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-[(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,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,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-[(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,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
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,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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@@H]1[NH2+][C@H]2CCCC[C@H]2NC1=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is RBRJBWWMUKFSAA-MJBXVCDLSA-O. The full InChI is InChI=1S/C16H19Cl2N3O2/c17-10-6-5-9(7-11(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)/p+1/t12-,13+,14-/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-1-ium-2-yl]-N-(3,4-dichlorophenyl)acetamide?
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 has a molecular weight of 357.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 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-1-ium-2-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 11897614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).