[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate

C18H13ClFN3O3 — CID 8890043

IUPAC[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2nccnc2c1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C18H13ClFN3O3/c1-10(17(24)23-14-5-3-12(19)9-13(14)20)26-18(25)11-2-4-15-16(8-11)22-7-6-21-15/h2-10H,1H3,(H,23,24)/t10-/m0/s1
InChIKeyXPQNOWXONBUBRJ-JTQLQIEISA-N
MW373.77 g/mol
LogP3.61
Rot. Bonds4

About [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate

[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate (PubChem CID 8890043) has the molecular formula C18H13ClFN3O3 and a molecular weight of 373.77 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
PubChem CID8890043
Molecular FormulaC18H13ClFN3O3
Molecular Weight373.77 g/mol
Exact Mass373.06
IUPAC Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
SMILESC[C@H](OC(=O)c1ccc2nccnc2c1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C18H13ClFN3O3/c1-10(17(24)23-14-5-3-12(19)9-13(14)20)26-18(25)11-2-4-15-16(8-11)22-7-6-21-15/h2-10H,1H3,(H,23,24)/t10-/m0/s1
InChIKeyXPQNOWXONBUBRJ-JTQLQIEISA-N
XLogP3.61
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717161
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676973
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 55418395
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061886
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442370
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890040
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23773895
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate?
The IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate (CID 8890043) is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate?
The canonical SMILES for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate is C[C@H](OC(=O)c1ccc2nccnc2c1)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate?
The InChIKey is XPQNOWXONBUBRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13ClFN3O3/c1-10(17(24)23-14-5-3-12(19)9-13(14)20)26-18(25)11-2-4-15-16(8-11)22-7-6-21-15/h2-10H,1H3,(H,23,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate?
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate has a molecular weight of 373.77 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate is sourced from PubChem (CID 8890043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).