1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid

C32H34FN3O8 — CID 122186570

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 122186570) has the molecular formula C32H34FN3O8 and a molecular weight of 607.64 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 122186570
• Molecular Formula: C32H34FN3O8
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.23
• IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOCCOCCOc4ccc5ccc(=O)oc5c4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C32H34FN3O8/c33-26-18-24-27(36(22-3-4-22)20-25(31(24)38)32(39)40)19-28(26)35-9-7-34(8-10-35)11-12-41-13-14-42-15-16-43-23-5-1-21-2-6-30(37)44-29(21)17-23/h1-2,5-6,17-20,22H,3-4,7-16H2,(H,39,40)
• InChIKey: VEDLPUCRYQSTCU-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 123.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 122186570) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOCCOCCOc4ccc5ccc(=O)oc5c4)CC3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is VEDLPUCRYQSTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O8/c33-26-18-24-27(36(22-3-4-22)20-25(31(24)38)32(39)40)19-28(26)35-9-7-34(8-10-35)11-12-41-13-14-42-15-16-43-23-5-1-21-2-6-30(37)44-29(21)17-23/h1-2,5-6,17-20,22H,3-4,7-16H2,(H,39,40).

What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 607.64 g/mol, XLogP of 3.51, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[2-[2-(2-oxochromen-7-yl)oxyethoxy]ethoxy]ethyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 122186570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).