1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H24FN3O7 — CID 72707279

About 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 72707279) has the molecular formula C23H24FN3O7 and a molecular weight of 473.46 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 72707279
• Molecular Formula: C23H24FN3O7
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.16
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21
• InChI: InChI=1S/C23H24FN3O7/c1-2-26-10-15(23(32)33)21(30)14-8-16(24)18(9-17(14)26)27-5-3-25(4-6-27)11-20-22(31)19(29)7-13(12-28)34-20/h7-10,28,31H,2-6,11-12H2,1H3,(H,32,33)
• InChIKey: OQOMYEWEALVBDN-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 136.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 72707279) is 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21.

What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OQOMYEWEALVBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O7/c1-2-26-10-15(23(32)33)21(30)14-8-16(24)18(9-17(14)26)27-5-3-25(4-6-27)11-20-22(31)19(29)7-13(12-28)34-20/h7-10,28,31H,2-6,11-12H2,1H3,(H,32,33).

What are the key properties of 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 473.46 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 72707279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).