N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

C24H28FN5O6 — CID 54741869

About N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 54741869) has the molecular formula C24H28FN5O6 and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

• Compound Name: N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
• PubChem CID: 54741869
• Molecular Formula: C24H28FN5O6
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
• SMILES: CCC1C2CCC(NC(=O)C(=O)N(C)C)(CO2)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21
• InChI: InChI=1S/C24H28FN5O6/c1-4-15-16-9-10-24(12-36-16,28-20(33)22(35)29(2)3)23-27-17(18(31)21(34)30(15)23)19(32)26-11-13-5-7-14(25)8-6-13/h5-8,15-16,31H,4,9-12H2,1-3H3,(H,26,32)(H,28,33)
• InChIKey: SKQGQTXMLJRIQF-UHFFFAOYSA-N
• XLogP: 0.56
• 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	0.56
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-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The IUPAC name of N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 54741869) is N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

What is the SMILES notation for N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The canonical SMILES for N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is CCC1C2CCC(NC(=O)C(=O)N(C)C)(CO2)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21.

What is the InChIKey of N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The InChIKey is SKQGQTXMLJRIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O6/c1-4-15-16-9-10-24(12-36-16,28-20(33)22(35)29(2)3)23-27-17(18(31)21(34)30(15)23)19(32)26-11-13-5-7-14(25)8-6-13/h5-8,15-16,31H,4,9-12H2,1-3H3,(H,26,32)(H,28,33).

What are the key properties of N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-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 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 54741869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).