7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C26H26ClFN4O4 — CID 171348772

About 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 171348772) has the molecular formula C26H26ClFN4O4 and a molecular weight of 512.97 g/mol. Its IUPAC name is 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 171348772
• Molecular Formula: C26H26ClFN4O4
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.16
• IUPAC Name: 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CO/N=C(/CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccccc1Cl
• InChI: InChI=1S/C26H26ClFN4O4/c1-36-29-22(17-4-2-3-5-20(17)27)15-30-8-10-31(11-9-30)24-13-23-18(12-21(24)28)25(33)19(26(34)35)14-32(23)16-6-7-16/h2-5,12-14,16H,6-11,15H2,1H3,(H,34,35)/b29-22-
• InChIKey: MCRRIGKZIDYOCH-IADYIPOJSA-N
• XLogP: 4.00
• TPSA: 87.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 171348772) is 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CO/N=C(/CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccccc1Cl.

What is the InChIKey of 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MCRRIGKZIDYOCH-IADYIPOJSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-36-29-22(17-4-2-3-5-20(17)27)15-30-8-10-31(11-9-30)24-13-23-18(12-21(24)28)25(33)19(26(34)35)14-32(23)16-6-7-16/h2-5,12-14,16H,6-11,15H2,1H3,(H,34,35)/b29-22-.

What are the key properties of 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 512.97 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171348772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).