[1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate

C31H24FN3O3 — CID 23888200

IUPAC[1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C31H24FN3O3/c1-2-27(30(36)35-24-16-10-9-15-23(24)32)38-31(37)22-17-18-25-26(19-22)34-29(21-13-7-4-8-14-21)28(33-25)20-11-5-3-6-12-20/h3-19,27H,2H2,1H3,(H,35,36)
InChIKeyKFPJQUANTXNHCN-UHFFFAOYSA-N
MW505.55 g/mol
LogP6.68
Rot. Bonds7

About [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate

[1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate (PubChem CID 23888200) has the molecular formula C31H24FN3O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
PubChem CID23888200
Molecular FormulaC31H24FN3O3
Molecular Weight505.55 g/mol
Exact Mass505.18
IUPAC Name[1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C31H24FN3O3/c1-2-27(30(36)35-24-16-10-9-15-23(24)32)38-31(37)22-17-18-25-26(19-22)34-29(21-13-7-4-8-14-21)28(33-25)20-11-5-3-6-12-20/h3-19,27H,2H2,1H3,(H,35,36)
InChIKeyKFPJQUANTXNHCN-UHFFFAOYSA-N
XLogP6.68
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate with MolForge

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Related Compounds

[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23832000
[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23832104
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23887910
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23943878
[1-(2-fluoroanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23972254
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 25035690
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744687
(2S)-N-(2-fluorophenyl)-2-phenoxybutanamide
CID 966418
[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23972149
[1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23971913
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673790

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate (CID 23888200) is [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate is CCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1ccccc1F.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
The InChIKey is KFPJQUANTXNHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O3/c1-2-27(30(36)35-24-16-10-9-15-23(24)32)38-31(37)22-17-18-25-26(19-22)34-29(21-13-7-4-8-14-21)28(33-25)20-11-5-3-6-12-20/h3-19,27H,2H2,1H3,(H,35,36).
What are the key properties of [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
[1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate is sourced from PubChem (CID 23888200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).