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

C29H35FN6O6 — CID 71109784

About N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyrrolidine-1-carbonyl)-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-6-oxo-9-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 71109784) has the molecular formula C29H35FN6O6 and a molecular weight of 582.63 g/mol. Its IUPAC name is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyrrolidine-1-carbonyl)-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-6-oxo-9-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
• PubChem CID: 71109784
• Molecular Formula: C29H35FN6O6
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.26
• IUPAC Name: N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyrrolidine-1-carbonyl)-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(C(=O)N4CCCC4)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
• InChI: InChI=1S/C29H35FN6O6/c1-17-14-18(6-7-19(17)30)15-31-22(38)20-21(37)24(40)36-16-28(27(42)35-12-4-5-13-35)8-10-29(11-9-28,26(36)32-20)33-23(39)25(41)34(2)3/h6-7,14,37H,4-5,8-13,15-16H2,1-3H3,(H,31,38)(H,33,39)
• InChIKey: UYZFFVMMRUYXSF-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 153.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	0.92
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-6-oxo-9-(pyrrolidine-1-carbonyl)-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-6-oxo-9-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 71109784) is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyrrolidine-1-carbonyl)-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-6-oxo-9-(pyrrolidine-1-carbonyl)-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-6-oxo-9-(pyrrolidine-1-carbonyl)-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(C(=O)N4CCCC4)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.

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

The InChIKey is UYZFFVMMRUYXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O6/c1-17-14-18(6-7-19(17)30)15-31-22(38)20-21(37)24(40)36-16-28(27(42)35-12-4-5-13-35)8-10-29(11-9-28,26(36)32-20)33-23(39)25(41)34(2)3/h6-7,14,37H,4-5,8-13,15-16H2,1-3H3,(H,31,38)(H,33,39).

What are the key properties of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(pyrrolidine-1-carbonyl)-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-6-oxo-9-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 582.63 g/mol, XLogP of 0.92, 5 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-6-oxo-9-(pyrrolidine-1-carbonyl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 71109784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).