1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C27H27F2N3O4S — CID 157223847

About 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 157223847) has the molecular formula C27H27F2N3O4S and a molecular weight of 527.59 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 157223847
• Molecular Formula: C27H27F2N3O4S
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.17
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(C(=S)Cc3ccccc3F)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C27H27F2N3O4S/c1-15-13-30(9-10-31(15)22(37)11-16-5-3-4-6-20(16)28)24-21(29)12-18-23(26(24)36-2)32(17-7-8-17)14-19(25(18)33)27(34)35/h3-6,12,14-15,17H,7-11,13H2,1-2H3,(H,34,35)
• InChIKey: ATHRMORXVWFLBP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 157223847) is 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(C(=S)Cc3ccccc3F)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ATHRMORXVWFLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O4S/c1-15-13-30(9-10-31(15)22(37)11-16-5-3-4-6-20(16)28)24-21(29)12-18-23(26(24)36-2)32(17-7-8-17)14-19(25(18)33)27(34)35/h3-6,12,14-15,17H,7-11,13H2,1-2H3,(H,34,35).

What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 527.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 157223847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).