2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid

C24H20FN3O2 — CID 70664881

IUPAC2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid
SMILESC[C@@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O2/c1-15(16-6-4-3-5-7-16)28(2)23-22(17-8-11-19(25)12-9-17)26-20-13-10-18(24(29)30)14-21(20)27-23/h3-15H,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyBLUQKEFNVDZORH-HNNXBMFYSA-N
MW401.44 g/mol
LogP5.33
Rot. Bonds5

About 2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid

2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid (PubChem CID 70664881) has the molecular formula C24H20FN3O2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid
PubChem CID70664881
Molecular FormulaC24H20FN3O2
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid
SMILESC[C@@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O2/c1-15(16-6-4-3-5-7-16)28(2)23-22(17-8-11-19(25)12-9-17)26-20-13-10-18(24(29)30)14-21(20)27-23/h3-15H,1-2H3,(H,29,30)/t15-/m0/s1
InChIKeyBLUQKEFNVDZORH-HNNXBMFYSA-N
XLogP5.33
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid (CID 70664881) is 2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid is C[C@@H](c1ccccc1)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid?
The InChIKey is BLUQKEFNVDZORH-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20FN3O2/c1-15(16-6-4-3-5-7-16)28(2)23-22(17-8-11-19(25)12-9-17)26-20-13-10-18(24(29)30)14-21(20)27-23/h3-15H,1-2H3,(H,29,30)/t15-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid?
2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[methyl-[(1S)-1-phenylethyl]amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70664881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).