1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

C25H28FN3O5S — CID 174359039

About 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 174359039) has the molecular formula C25H28FN3O5S and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 174359039
• Molecular Formula: C25H28FN3O5S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.17
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCCCCCCNS(=O)(=O)c1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cn1
• InChI: InChI=1S/C25H28FN3O5S/c1-2-3-4-5-6-11-28-35(33,34)23-10-7-16(14-27-23)18-13-22-19(12-21(18)26)24(30)20(25(31)32)15-29(22)17-8-9-17/h7,10,12-15,17,28H,2-6,8-9,11H2,1H3,(H,31,32)
• InChIKey: NIISJALOPOPLDW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 118.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid (CID 174359039) is 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is CCCCCCCNS(=O)(=O)c1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cn1.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NIISJALOPOPLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5S/c1-2-3-4-5-6-11-28-35(33,34)23-10-7-16(14-27-23)18-13-22-19(12-21(18)26)24(30)20(25(31)32)15-29(22)17-8-9-17/h7,10,12-15,17,28H,2-6,8-9,11H2,1H3,(H,31,32).

What are the key properties of 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174359039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).