5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C18H19F2IN4O3 — CID 70439378

About 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 70439378) has the molecular formula C18H19F2IN4O3 and a molecular weight of 504.28 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 70439378
• Molecular Formula: C18H19F2IN4O3
• Molecular Weight: 504.28 g/mol
• Exact Mass: 504.05
• IUPAC Name: 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: CC1NCCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1I
• InChI: InChI=1S/C18H19F2IN4O3/c1-7-17(21)24(5-4-23-7)15-11(19)13(22)10-14(12(15)20)25(8-2-3-8)6-9(16(10)26)18(27)28/h6-8,17,23H,2-5,22H2,1H3,(H,27,28)
• InChIKey: CKHWNNSAPNVFED-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 100.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.28
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 70439378) is 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CC1NCCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1I.

What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CKHWNNSAPNVFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2IN4O3/c1-7-17(21)24(5-4-23-7)15-11(19)13(22)10-14(12(15)20)25(8-2-3-8)6-9(16(10)26)18(27)28/h6-8,17,23H,2-5,22H2,1H3,(H,27,28).

What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 504.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70439378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).