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

C17H23ClN3O2+ — CID 7259252

IUPAC2-[(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
SMILESCc1ccc(NC(=O)C[C@H]2[NH2+][C@@H]3CCCC[C@@H]3NC2=O)cc1Cl
InChIInChI=1S/C17H22ClN3O2/c1-10-6-7-11(8-12(10)18)19-16(22)9-15-17(23)21-14-5-3-2-4-13(14)20-15/h6-8,13-15,20H,2-5,9H2,1H3,(H,19,22)(H,21,23)/p+1/t13-,14+,15-/m1/s1
InChIKeyKIWRRIWHSZAOKL-QLFBSQMISA-O
MW336.84 g/mol
LogP1.35
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-(3-chloro-4-methylphenyl)acetamide

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 (PubChem CID 7259252) has the molecular formula C17H23ClN3O2+ and a molecular weight of 336.84 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-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)acetamide
PubChem CID7259252
Molecular FormulaC17H23ClN3O2+
Molecular Weight336.84 g/mol
Exact Mass336.15
IUPAC Name2-[(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
SMILESCc1ccc(NC(=O)C[C@H]2[NH2+][C@@H]3CCCC[C@@H]3NC2=O)cc1Cl
InChIInChI=1S/C17H22ClN3O2/c1-10-6-7-11(8-12(10)18)19-16(22)9-15-17(23)21-14-5-3-2-4-13(14)20-15/h6-8,13-15,20H,2-5,9H2,1H3,(H,19,22)(H,21,23)/p+1/t13-,14+,15-/m1/s1
InChIKeyKIWRRIWHSZAOKL-QLFBSQMISA-O
XLogP1.35
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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,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-[(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-[(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,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-[(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-[(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
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-[(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

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-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)acetamide (CID 7259252) is 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.
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-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@H]2[NH2+][C@@H]3CCCC[C@@H]3NC2=O)cc1Cl.
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-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is KIWRRIWHSZAOKL-QLFBSQMISA-O. The full InChI is InChI=1S/C17H22ClN3O2/c1-10-6-7-11(8-12(10)18)19-16(22)9-15-17(23)21-14-5-3-2-4-13(14)20-15/h6-8,13-15,20H,2-5,9H2,1H3,(H,19,22)(H,21,23)/p+1/t13-,14+,15-/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-(3-chloro-4-methylphenyl)acetamide?
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 has a molecular weight of 336.84 g/mol, XLogP of 1.35, 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-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 7259252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).