N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide

C26H30FN5O5 — CID 91001084

About N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide

N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide (PubChem CID 91001084) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide.

Molecular Properties

• Compound Name: N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide
• PubChem CID: 91001084
• Molecular Formula: C26H30FN5O5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide
• SMILES: CN(C)C(=O)C(=O)NC1CC2CCC1c1nc(C(=O)NCc3ccc(F)c(C4CC4)c3)c(O)c(=O)n1C2
• InChI: InChI=1S/C26H30FN5O5/c1-31(2)26(37)24(35)29-19-10-14-3-7-16(19)22-30-20(21(33)25(36)32(22)12-14)23(34)28-11-13-4-8-18(27)17(9-13)15-5-6-15/h4,8-9,14-16,19,33H,3,5-7,10-12H2,1-2H3,(H,28,34)(H,29,35)
• InChIKey: BLRUSMHSUYOSLM-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 133.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
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-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide?

The IUPAC name of N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide (CID 91001084) is N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide.

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

The canonical SMILES for N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide is CN(C)C(=O)C(=O)NC1CC2CCC1c1nc(C(=O)NCc3ccc(F)c(C4CC4)c3)c(O)c(=O)n1C2.

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

The InChIKey is BLRUSMHSUYOSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-31(2)26(37)24(35)29-19-10-14-3-7-16(19)22-30-20(21(33)25(36)32(22)12-14)23(34)28-11-13-4-8-18(27)17(9-13)15-5-6-15/h4,8-9,14-16,19,33H,3,5-7,10-12H2,1-2H3,(H,28,34)(H,29,35).

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

N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide has a molecular weight of 511.55 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-cyclopropyl-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-11-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 91001084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).