1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C19H24F2N3O5P — CID 143187191

About 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 143187191) has the molecular formula C19H24F2N3O5P and a molecular weight of 443.39 g/mol. Its IUPAC name is 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 143187191
• Molecular Formula: C19H24F2N3O5P
• Molecular Weight: 443.39 g/mol
• Exact Mass: 443.14
• IUPAC Name: 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(P(C)(=O)OC)C(C)C3)c(F)c21
• InChI: InChI=1S/C19H24F2N3O5P/c1-5-22-10-13(19(26)27)18(25)12-8-14(20)17(15(21)16(12)22)23-6-7-24(11(2)9-23)30(4,28)29-3/h8,10-11H,5-7,9H2,1-4H3,(H,26,27)
• InChIKey: HBZDBBISQHVAIZ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.39
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 143187191) is 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(P(C)(=O)OC)C(C)C3)c(F)c21.

What is the InChIKey of 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is HBZDBBISQHVAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N3O5P/c1-5-22-10-13(19(26)27)18(25)12-8-14(20)17(15(21)16(12)22)23-6-7-24(11(2)9-23)30(4,28)29-3/h8,10-11H,5-7,9H2,1-4H3,(H,26,27).

What are the key properties of 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 443.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143187191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).