1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H27FN6O6 — CID 126540257

About 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 126540257) has the molecular formula C24H27FN6O6 and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 126540257
• Molecular Formula: C24H27FN6O6
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(CCn3c([N+](=O)[O-])cnc3C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C24H27FN6O6/c1-14-26-12-19(31(35)36)29(14)10-7-27-5-8-28(9-6-27)21-18(25)11-16-20(23(21)37-2)30(15-3-4-15)13-17(22(16)32)24(33)34/h11-13,15H,3-10H2,1-2H3,(H,33,34)
• InChIKey: BOEZUGCRASJKFS-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 135.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 126540257) is 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(CCn3c([N+](=O)[O-])cnc3C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BOEZUGCRASJKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O6/c1-14-26-12-19(31(35)36)29(14)10-7-27-5-8-28(9-6-27)21-18(25)11-16-20(23(21)37-2)30(15-3-4-15)13-17(22(16)32)24(33)34/h11-13,15H,3-10H2,1-2H3,(H,33,34).

What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 514.51 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 126540257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).