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

C17H22ClN3O2 — CID 124757862

IUPAC2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)C[C@@H]1N[C@@H]2CCCC[C@H]2NC1=O
InChIInChI=1S/C17H22ClN3O2/c1-10-11(18)5-4-8-12(10)20-16(22)9-15-17(23)21-14-7-3-2-6-13(14)19-15/h4-5,8,13-15,19H,2-3,6-7,9H2,1H3,(H,20,22)(H,21,23)/t13-,14-,15+/m1/s1
InChIKeyXDTHAGOHBDLGNB-KFWWJZLASA-N
MW335.84 g/mol
LogP2.38
Rot. Bonds3

About 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

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 (PubChem CID 124757862) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID124757862
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)C[C@@H]1N[C@@H]2CCCC[C@H]2NC1=O
InChIInChI=1S/C17H22ClN3O2/c1-10-11(18)5-4-8-12(10)20-16(22)9-15-17(23)21-14-7-3-2-6-13(14)19-15/h4-5,8,13-15,19H,2-3,6-7,9H2,1H3,(H,20,22)(H,21,23)/t13-,14-,15+/m1/s1
InChIKeyXDTHAGOHBDLGNB-KFWWJZLASA-N
XLogP2.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 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-(2,3-dichlorophenyl)acetamide
CID 40975642
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
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-chloro-2-methylphenyl)-2-[(2R)-3-oxopiperazin-2-yl]acetamide
CID 900615
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-[(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,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 41168895
N-(3-chloro-2-methylphenyl)-2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
CID 2989627
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-cyclopropylacetamide
CID 98283702
N-(3-chloro-2-methylphenyl)-2-[[(1S,2R)-2-methylcyclohexyl]amino]acetamide
CID 8009217

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cl)cccc1NC(=O)C[C@@H]1N[C@@H]2CCCC[C@H]2NC1=O.
What is the InChIKey of 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?
The InChIKey is XDTHAGOHBDLGNB-KFWWJZLASA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-10-11(18)5-4-8-12(10)20-16(22)9-15-17(23)21-14-7-3-2-6-13(14)19-15/h4-5,8,13-15,19H,2-3,6-7,9H2,1H3,(H,20,22)(H,21,23)/t13-,14-,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 335.84 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124757862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).