N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

C28H35FN8O5 — CID 123240992

About N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 123240992) has the molecular formula C28H35FN8O5 and a molecular weight of 582.64 g/mol. Its IUPAC name is N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

• Compound Name: N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
• PubChem CID: 123240992
• Molecular Formula: C28H35FN8O5
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.27
• IUPAC Name: N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
• SMILES: CCC1N=C(C23CCC(NC(=O)C(=O)N(C)C)(CC2)c2nc(C(=O)NCc4ccc(F)c(C)c4)c(O)c(=O)n2C3)NN1
• InChI: InChI=1S/C28H35FN8O5/c1-5-18-31-25(35-34-18)27-8-10-28(11-9-27,33-22(40)24(42)36(3)4)26-32-19(20(38)23(41)37(26)14-27)21(39)30-13-16-6-7-17(29)15(2)12-16/h6-7,12,18,34,38H,5,8-11,13-14H2,1-4H3,(H,30,39)(H,31,35)(H,33,40)
• InChIKey: JJIIDTLSMVULDC-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 170.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	5
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 N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The IUPAC name of N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 123240992) is N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

What is the SMILES notation for N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The canonical SMILES for N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is CCC1N=C(C23CCC(NC(=O)C(=O)N(C)C)(CC2)c2nc(C(=O)NCc4ccc(F)c(C)c4)c(O)c(=O)n2C3)NN1.

What is the InChIKey of N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The InChIKey is JJIIDTLSMVULDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O5/c1-5-18-31-25(35-34-18)27-8-10-28(11-9-27,33-22(40)24(42)36(3)4)26-32-19(20(38)23(41)37(26)14-27)21(39)30-13-16-6-7-17(29)15(2)12-16/h6-7,12,18,34,38H,5,8-11,13-14H2,1-4H3,(H,30,39)(H,31,35)(H,33,40).

What are the key properties of N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 582.64 g/mol, XLogP of 0.54, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-(3-ethyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 123240992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).