1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C21H18F3N3O4 — CID 170455949

About 1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 170455949) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 170455949
• Molecular Formula: C21H18F3N3O4
• Molecular Weight: 433.39 g/mol
• Exact Mass: 433.12
• IUPAC Name: 1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCNC(CO)C3)c(F)cc2c1=O
• InChI: InChI=1S/C21H18F3N3O4/c22-11-1-2-17(15(23)5-11)27-9-14(21(30)31)20(29)13-6-16(24)19(7-18(13)27)26-4-3-25-12(8-26)10-28/h1-2,5-7,9,12,25,28H,3-4,8,10H2,(H,30,31)
• InChIKey: VNFDQQBIVWPJIA-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 94.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.39
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 170455949) is 1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCNC(CO)C3)c(F)cc2c1=O.

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

The InChIKey is VNFDQQBIVWPJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c22-11-1-2-17(15(23)5-11)27-9-14(21(30)31)20(29)13-6-16(24)19(7-18(13)27)26-4-3-25-12(8-26)10-28/h1-2,5-7,9,12,25,28H,3-4,8,10H2,(H,30,31).

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

1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 433.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 170455949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).