zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate

C38H34F2N4O8Zn — CID 139176196

About zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate

zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate (PubChem CID 139176196) has the molecular formula C38H34F2N4O8Zn and a molecular weight of 778.10 g/mol. Its IUPAC name is zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate.

Molecular Properties

• Compound Name: zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate
• PubChem CID: 139176196
• Molecular Formula: C38H34F2N4O8Zn
• Molecular Weight: 778.10 g/mol
• Exact Mass: 776.16
• IUPAC Name: zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate
• SMILES: C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23.C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23.O.O.[Zn+2].c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/2C14H12FNO3.C10H8N2.2H2O.Zn/c2*1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h2*4-7H,2-3H2,1H3,(H,18,19);1-8H;2*1H2;/q;;;;;+2/p-2/t2*7-;;;;/m10..../s1
• InChIKey: PRFZRRMNTJXDMP-IIQJWNTRSA-L
• XLogP: 2.51
• TPSA: 213.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.10
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate?

The IUPAC name of zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate (CID 139176196) is zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate.

What is the SMILES notation for zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate?

The canonical SMILES for zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate is C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23.C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23.O.O.[Zn+2].c1ccc(-c2ccccn2)nc1.

What is the InChIKey of zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate?

The InChIKey is PRFZRRMNTJXDMP-IIQJWNTRSA-L. The full InChI is InChI=1S/2C14H12FNO3.C10H8N2.2H2O.Zn/c2*1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h2*4-7H,2-3H2,1H3,(H,18,19);1-8H;2*1H2;/q;;;;;+2/p-2/t2*7-;;;;/m10..../s1.

What are the key properties of zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate?

zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate has a molecular weight of 778.10 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;(12R)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;(12S)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate;2-pyridin-2-ylpyridine;dihydrate is sourced from PubChem (CID 139176196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).