zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride

C29H27ClFN5O3Zn — CID 71656793

About zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride

zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride (PubChem CID 71656793) has the molecular formula C29H27ClFN5O3Zn and a molecular weight of 613.41 g/mol. Its IUPAC name is zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride.

Molecular Properties

• Compound Name: zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride
• PubChem CID: 71656793
• Molecular Formula: C29H27ClFN5O3Zn
• Molecular Weight: 613.41 g/mol
• Exact Mass: 611.11
• IUPAC Name: zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride
• SMILES: CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.[Cl-].[Zn+2].c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C17H20FN3O3.C12H8N2.ClH.Zn/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h8-10H,3-7H2,1-2H3,(H,23,24);1-8H;1H;/q;;;+2/p-2
• InChIKey: OHBFSEUQIOARDC-UHFFFAOYSA-L
• XLogP: 0.06
• TPSA: 94.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.41
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride?

The IUPAC name of zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride (CID 71656793) is zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride.

What is the SMILES notation for zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride?

The canonical SMILES for zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride is CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.[Cl-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride?

The InChIKey is OHBFSEUQIOARDC-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H20FN3O3.C12H8N2.ClH.Zn/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h8-10H,3-7H2,1-2H3,(H,23,24);1-8H;1H;/q;;;+2/p-2.

What are the key properties of zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride?

zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride has a molecular weight of 613.41 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride is sourced from PubChem (CID 71656793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).