3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C20H19FN6O3 — CID 167065609

About 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 167065609) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 167065609
• Molecular Formula: C20H19FN6O3
• Molecular Weight: 410.41 g/mol
• Exact Mass: 410.15
• IUPAC Name: 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2ccnc3c2N3N=O)c(F)cc1CNC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C20H19FN6O3/c1-10-7-13(12-5-6-22-16-15(12)27(16)26-29)14(21)8-11(10)9-23-17(28)18-24-19(25-30-18)20(2,3)4/h5-8H,9H2,1-4H3,(H,23,28)
• InChIKey: OSXWEBMIUOYGKS-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 113.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.41
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 167065609) is 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ccnc3c2N3N=O)c(F)cc1CNC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is OSXWEBMIUOYGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-10-7-13(12-5-6-22-16-15(12)27(16)26-29)14(21)8-11(10)9-23-17(28)18-24-19(25-30-18)20(2,3)4/h5-8H,9H2,1-4H3,(H,23,28).

What are the key properties of 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 410.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[5-fluoro-2-methyl-4-(7-nitroso-2,7-diazabicyclo[4.1.0]hepta-1,3,5-trien-5-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 167065609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).