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

C24H28FN5O6 — CID 91074203

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

N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N'-dimethyloxamide (PubChem CID 91074203) has the molecular formula C24H28FN5O6 and a molecular weight of 501.52 g/mol. Its IUPAC name is N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-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-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N'-dimethyloxamide
• PubChem CID: 91074203
• Molecular Formula: C24H28FN5O6
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.20
• IUPAC Name: N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N'-dimethyloxamide
• SMILES: CNC(=O)C(=O)N(C)C12CCC(OC)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
• InChI: InChI=1S/C24H28FN5O6/c1-26-19(33)21(35)29(2)24-10-8-23(36-3,9-11-24)13-30-20(34)17(31)16(28-22(24)30)18(32)27-12-14-4-6-15(25)7-5-14/h4-7,31H,8-13H2,1-3H3,(H,26,33)(H,27,32)
• InChIKey: CKNYMKOZEJJBHG-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 142.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	0.39
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-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-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-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N'-dimethyloxamide (CID 91074203) is N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-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-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-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-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N'-dimethyloxamide is CNC(=O)C(=O)N(C)C12CCC(OC)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.

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

The InChIKey is CKNYMKOZEJJBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O6/c1-26-19(33)21(35)29(2)24-10-8-23(36-3,9-11-24)13-30-20(34)17(31)16(28-22(24)30)18(32)27-12-14-4-6-15(25)7-5-14/h4-7,31H,8-13H2,1-3H3,(H,26,33)(H,27,32).

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

N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N'-dimethyloxamide has a molecular weight of 501.52 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-9-methoxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N'-dimethyloxamide is sourced from PubChem (CID 91074203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).