[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate

C18H13FN4O5 — CID 7676973

IUPAC[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2nccnc2c1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN4O5/c1-10(17(24)22-12-3-4-13(19)16(9-12)23(26)27)28-18(25)11-2-5-14-15(8-11)21-7-6-20-14/h2-10H,1H3,(H,22,24)/t10-/m0/s1
InChIKeyQBPZUKPUNRBBEK-JTQLQIEISA-N
MW384.32 g/mol
LogP2.86
Rot. Bonds5

About [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate (PubChem CID 7676973) has the molecular formula C18H13FN4O5 and a molecular weight of 384.32 g/mol. Its IUPAC name is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
PubChem CID7676973
Molecular FormulaC18H13FN4O5
Molecular Weight384.32 g/mol
Exact Mass384.09
IUPAC Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2nccnc2c1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN4O5/c1-10(17(24)22-12-3-4-13(19)16(9-12)23(26)27)28-18(25)11-2-5-14-15(8-11)21-7-6-20-14/h2-10H,1H3,(H,22,24)/t10-/m0/s1
InChIKeyQBPZUKPUNRBBEK-JTQLQIEISA-N
XLogP2.86
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172219
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172217
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531500
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211789
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42974360
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549917
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890043
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] quinoxaline-6-carboxylate
CID 8890074

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate?
The IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate (CID 7676973) is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate.
What is the SMILES notation for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate?
The canonical SMILES for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate is C[C@H](OC(=O)c1ccc2nccnc2c1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate?
The InChIKey is QBPZUKPUNRBBEK-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13FN4O5/c1-10(17(24)22-12-3-4-13(19)16(9-12)23(26)27)28-18(25)11-2-5-14-15(8-11)21-7-6-20-14/h2-10H,1H3,(H,22,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate?
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate has a molecular weight of 384.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate is sourced from PubChem (CID 7676973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).