5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

C21H22FN5O3 — CID 178131889

About 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid

5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 178131889) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 178131889
• Molecular Formula: C21H22FN5O3
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.17
• IUPAC Name: 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
• SMILES: CCc1nc2ccc(CN3CCN(c4ccc(C(=O)O)nc4)CC3)c(F)c2[nH]c1=O
• InChI: InChI=1S/C21H22FN5O3/c1-2-15-20(28)25-19-16(24-15)5-3-13(18(19)22)12-26-7-9-27(10-8-26)14-4-6-17(21(29)30)23-11-14/h3-6,11H,2,7-10,12H2,1H3,(H,25,28)(H,29,30)
• InChIKey: WGZSXUZACJFJSZ-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 178131889) is 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is CCc1nc2ccc(CN3CCN(c4ccc(C(=O)O)nc4)CC3)c(F)c2[nH]c1=O.

What is the InChIKey of 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

The InChIKey is WGZSXUZACJFJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-2-15-20(28)25-19-16(24-15)5-3-13(18(19)22)12-26-7-9-27(10-8-26)14-4-6-17(21(29)30)23-11-14/h3-6,11H,2,7-10,12H2,1H3,(H,25,28)(H,29,30).

What are the key properties of 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid?

5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 178131889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).