N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide

C26H32FN5O6 — CID 90988958

About N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide (PubChem CID 90988958) has the molecular formula C26H32FN5O6 and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide.

Molecular Properties

• Compound Name: N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide
• PubChem CID: 90988958
• Molecular Formula: C26H32FN5O6
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide
• SMILES: COCCN(C)C(=O)C(=O)NC1CC2CCC1c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2
• InChI: InChI=1S/C26H32FN5O6/c1-14-10-15(5-7-18(14)27)12-28-23(34)20-21(33)25(36)32-13-16-4-6-17(22(32)30-20)19(11-16)29-24(35)26(37)31(2)8-9-38-3/h5,7,10,16-17,19,33H,4,6,8-9,11-13H2,1-3H3,(H,28,34)(H,29,35)
• InChIKey: AZTHWYCDPVOJLE-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 142.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	0.81
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-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide?

The IUPAC name of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide (CID 90988958) is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide.

What is the SMILES notation for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide?

The canonical SMILES for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide is COCCN(C)C(=O)C(=O)NC1CC2CCC1c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2.

What is the InChIKey of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide?

The InChIKey is AZTHWYCDPVOJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O6/c1-14-10-15(5-7-18(14)27)12-28-23(34)20-21(33)25(36)32-13-16-4-6-17(22(32)30-20)19(11-16)29-24(35)26(37)31(2)8-9-38-3/h5,7,10,16-17,19,33H,4,6,8-9,11-13H2,1-3H3,(H,28,34)(H,29,35).

What are the key properties of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide?

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide has a molecular weight of 529.57 g/mol, XLogP of 0.81, 7 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-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N'-(2-methoxyethyl)-N'-methyloxamide is sourced from PubChem (CID 90988958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).