sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide

C39H43F2N6NaO9 — CID 160978133

About sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide

sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide (PubChem CID 160978133) has the molecular formula C39H43F2N6NaO9 and a molecular weight of 800.79 g/mol. Its IUPAC name is sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide
• PubChem CID: 160978133
• Molecular Formula: C39H43F2N6NaO9
• Molecular Weight: 800.79 g/mol
• Exact Mass: 800.30
• IUPAC Name: sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide
• SMILES: COC(=O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.O=C(O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.[Na+].[OH-]
• InChI: InChI=1S/C20H22FN3O4.C19H20FN3O4.Na.H2O/c1-28-19(26)18(25)16-12-23-7-8-24(20(27)22-5-3-2-4-6-22)11-13-9-14(21)10-15(16)17(13)23;20-13-8-12-10-23(19(27)21-4-2-1-3-5-21)7-6-22-11-15(17(24)18(25)26)14(9-13)16(12)22;;/h9-10,12H,2-8,11H2,1H3;8-9,11H,1-7,10H2,(H,25,26);;1H2/q;;+1;/p-1
• InChIKey: SZDLMXWOOWODRE-UHFFFAOYSA-M
• XLogP: 1.85
• TPSA: 184.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.79
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide?

The IUPAC name of sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide (CID 160978133) is sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide.

What is the SMILES notation for sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide?

The canonical SMILES for sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide is COC(=O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.O=C(O)C(=O)c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2.[Na+].[OH-].

What is the InChIKey of sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide?

The InChIKey is SZDLMXWOOWODRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22FN3O4.C19H20FN3O4.Na.H2O/c1-28-19(26)18(25)16-12-23-7-8-24(20(27)22-5-3-2-4-6-22)11-13-9-14(21)10-15(16)17(13)23;20-13-8-12-10-23(19(27)21-4-2-1-3-5-21)7-6-22-11-15(17(24)18(25)26)14(9-13)16(12)22;;/h9-10,12H,2-8,11H2,1H3;8-9,11H,1-7,10H2,(H,25,26);;1H2/q;;+1;/p-1.

What are the key properties of sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide?

sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide has a molecular weight of 800.79 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;hydroxide is sourced from PubChem (CID 160978133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).