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

C30H39FN6O5 — CID 67977163

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

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 67977163) has the molecular formula C30H39FN6O5 and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

• Compound Name: N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
• PubChem CID: 67977163
• Molecular Formula: C30H39FN6O5
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.30
• IUPAC Name: N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-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(CN4CCCC4C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
• InChI: InChI=1S/C30H39FN6O5/c1-18-14-20(7-8-21(18)31)15-32-24(39)22-23(38)26(41)37-17-29(16-36-13-5-6-19(36)2)9-11-30(12-10-29,28(37)33-22)34-25(40)27(42)35(3)4/h7-8,14,19,38H,5-6,9-13,15-17H2,1-4H3,(H,32,39)(H,34,40)
• InChIKey: YZRODIQHYMIAGU-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	1.78
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-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The IUPAC name of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 67977163) is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-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-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The canonical SMILES for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-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(CN4CCCC4C)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.

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

The InChIKey is YZRODIQHYMIAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O5/c1-18-14-20(7-8-21(18)31)15-32-24(39)22-23(38)26(41)37-17-29(16-36-13-5-6-19(36)2)9-11-30(12-10-29,28(37)33-22)34-25(40)27(42)35(3)4/h7-8,14,19,38H,5-6,9-13,15-17H2,1-4H3,(H,32,39)(H,34,40).

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

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 582.68 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-9-[(2-methylpyrrolidin-1-yl)methyl]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 67977163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).