2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide

C19H24FN3O3 — CID 11898654

IUPAC2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
SMILESCCC(=O)N1[C@@H]2CCCC[C@@H]2NC(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H24FN3O3/c1-2-18(25)23-15-6-4-3-5-14(15)22-19(26)16(23)11-17(24)21-13-9-7-12(20)8-10-13/h7-10,14-16H,2-6,11H2,1H3,(H,21,24)(H,22,26)/t14-,15+,16-/m0/s1
InChIKeyTYQWPORPLARDRY-XHSDSOJGSA-N
MW361.42 g/mol
LogP2.20
Rot. Bonds4

About 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide

2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 11898654) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
PubChem CID11898654
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
SMILESCCC(=O)N1[C@@H]2CCCC[C@@H]2NC(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H24FN3O3/c1-2-18(25)23-15-6-4-3-5-14(15)22-19(26)16(23)11-17(24)21-13-9-7-12(20)8-10-13/h7-10,14-16H,2-6,11H2,1H3,(H,21,24)(H,22,26)/t14-,15+,16-/m0/s1
InChIKeyTYQWPORPLARDRY-XHSDSOJGSA-N
XLogP2.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
CID 51707587
(2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 98337621
2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
CID 41327047
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
(2R,4aR,8aR)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 124832535
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
(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 7368982
2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 2029706
2-[(2S,4aS,8aS)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 6579601
dimethyl 5-[[2-[(2R,4aS,8aS)-1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124678212
(2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 27105766
dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124833319

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide (CID 11898654) is 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide is CCC(=O)N1[C@@H]2CCCC[C@@H]2NC(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is TYQWPORPLARDRY-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-2-18(25)23-15-6-4-3-5-14(15)22-19(26)16(23)11-17(24)21-13-9-7-12(20)8-10-13/h7-10,14-16H,2-6,11H2,1H3,(H,21,24)(H,22,26)/t14-,15+,16-/m0/s1.
What are the key properties of 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide?
2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 361.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 11898654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).