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

C24H27F2N5O5 — CID 67959914

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

N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (PubChem CID 67959914) has the molecular formula C24H27F2N5O5 and a molecular weight of 503.51 g/mol. Its IUPAC name is N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

• Compound Name: N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
• PubChem CID: 67959914
• Molecular Formula: C24H27F2N5O5
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.20
• IUPAC Name: N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
• SMILES: CN(C)C(=O)C(=O)N(C)C12CCC(F)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
• InChI: InChI=1S/C24H27F2N5O5/c1-29(2)20(35)21(36)30(3)24-10-8-23(26,9-11-24)13-31-19(34)17(32)16(28-22(24)31)18(33)27-12-14-4-6-15(25)7-5-14/h4-7,32H,8-13H2,1-3H3,(H,27,33)
• InChIKey: BYTFXGNTUBHWQC-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide (CID 67959914) is N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide.

What is the SMILES notation for N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide?

The canonical SMILES for N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is CN(C)C(=O)C(=O)N(C)C12CCC(F)(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.

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

The InChIKey is BYTFXGNTUBHWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O5/c1-29(2)20(35)21(36)30(3)24-10-8-23(26,9-11-24)13-31-19(34)17(32)16(28-22(24)31)18(33)27-12-14-4-6-15(25)7-5-14/h4-7,32H,8-13H2,1-3H3,(H,27,33).

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

N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide has a molecular weight of 503.51 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-fluoro-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 67959914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).