N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide

C26H32FN5O6 — CID 57389776

About N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide (PubChem CID 57389776) has the molecular formula C26H32FN5O6 and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

• Compound Name: N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
• PubChem CID: 57389776
• Molecular Formula: C26H32FN5O6
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide
• SMILES: Cc1cc(CNC(=O)C2N=C3N(CC4(C(C)O)CCC3(NC(=O)C(=O)N(C)C)CC4)C(=O)C2=O)ccc1F
• InChI: InChI=1S/C26H32FN5O6/c1-14-11-16(5-6-17(14)27)12-28-20(35)18-19(34)22(37)32-13-25(15(2)33)7-9-26(10-8-25,24(32)29-18)30-21(36)23(38)31(3)4/h5-6,11,15,18,33H,7-10,12-13H2,1-4H3,(H,28,35)(H,30,36)
• InChIKey: WLPYUYXUBICZPM-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 148.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?

The IUPAC name of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide (CID 57389776) is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide.

What is the SMILES notation for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?

The canonical SMILES for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide is Cc1cc(CNC(=O)C2N=C3N(CC4(C(C)O)CCC3(NC(=O)C(=O)N(C)C)CC4)C(=O)C2=O)ccc1F.

What is the InChIKey of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?

The InChIKey is WLPYUYXUBICZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O6/c1-14-11-16(5-6-17(14)27)12-28-20(35)18-19(34)22(37)32-13-25(15(2)33)7-9-26(10-8-25,24(32)29-18)30-21(36)23(38)31(3)4/h5-6,11,15,18,33H,7-10,12-13H2,1-4H3,(H,28,35)(H,30,36).

What are the key properties of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide?

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide has a molecular weight of 529.57 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-9-(1-hydroxyethyl)-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 57389776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).