N-[9-(cyanomethyl)-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

C26H29FN6O5 — CID 67958378

About N-[9-(cyanomethyl)-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-(cyanomethyl)-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 67958378) has the molecular formula C26H29FN6O5 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[9-(cyanomethyl)-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-(cyanomethyl)-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: 67958378
• Molecular Formula: C26H29FN6O5
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.22
• IUPAC Name: N-[9-(cyanomethyl)-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: Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CC#N)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
• InChI: InChI=1S/C26H29FN6O5/c1-15-12-16(4-5-17(15)27)13-29-20(35)18-19(34)22(37)33-14-25(10-11-28)6-8-26(9-7-25,24(33)30-18)31-21(36)23(38)32(2)3/h4-5,12,34H,6-10,13-14H2,1-3H3,(H,29,35)(H,31,36)
• InChIKey: QUWBGZLLXXQVMD-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 157.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-(cyanomethyl)-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-(cyanomethyl)-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 67958378) is N-[9-(cyanomethyl)-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-(cyanomethyl)-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-(cyanomethyl)-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 Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(CC#N)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.

What is the InChIKey of N-[9-(cyanomethyl)-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 QUWBGZLLXXQVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O5/c1-15-12-16(4-5-17(15)27)13-29-20(35)18-19(34)22(37)33-14-25(10-11-28)6-8-26(9-7-25,24(33)30-18)31-21(36)23(38)32(2)3/h4-5,12,34H,6-10,13-14H2,1-3H3,(H,29,35)(H,31,36).

What are the key properties of N-[9-(cyanomethyl)-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-(cyanomethyl)-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 524.55 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-(cyanomethyl)-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 67958378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).