1-ethyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H28FN5O4S — CID 127040125

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

1-ethyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 127040125) has the molecular formula C23H28FN5O4S and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 127040125
• Molecular Formula: C23H28FN5O4S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.18
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)CSc4nccn4C)CC3)cc21
• InChI: InChI=1S/C23H28FN5O4S/c1-3-28-13-17(22(32)33)21(31)16-10-18(24)20(11-19(16)28)29-8-6-27(7-9-29)12-15(30)14-34-23-25-4-5-26(23)2/h4-5,10-11,13,15,30H,3,6-9,12,14H2,1-2H3,(H,32,33)
• InChIKey: RCRATHUPRKNUPO-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 127040125) is 1-ethyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)CSc4nccn4C)CC3)cc21.

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

The InChIKey is RCRATHUPRKNUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4S/c1-3-28-13-17(22(32)33)21(31)16-10-18(24)20(11-19(16)28)29-8-6-27(7-9-29)12-15(30)14-34-23-25-4-5-26(23)2/h4-5,10-11,13,15,30H,3,6-9,12,14H2,1-2H3,(H,32,33).

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

1-ethyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 489.57 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-[2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 127040125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).