4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide

C29H33FN4O4 — CID 154683128

About 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide

4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide (PubChem CID 154683128) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide
• PubChem CID: 154683128
• Molecular Formula: C29H33FN4O4
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.25
• IUPAC Name: 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide
• SMILES: Cc1noc(C23CCC(CN(C(=O)CCCF)c4cccc(-c5cnc(C6CCOCC6)o5)c4)=C(C2)C3)n1
• InChI: InChI=1S/C29H33FN4O4/c1-19-32-28(38-33-19)29-10-7-22(23(15-29)16-29)18-34(26(35)6-3-11-30)24-5-2-4-21(14-24)25-17-31-27(37-25)20-8-12-36-13-9-20/h2,4-5,14,17,20H,3,6-13,15-16,18H2,1H3
• InChIKey: AGRWKYSTZFFTFV-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 94.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide?

The IUPAC name of 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide (CID 154683128) is 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide.

What is the SMILES notation for 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide?

The canonical SMILES for 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide is Cc1noc(C23CCC(CN(C(=O)CCCF)c4cccc(-c5cnc(C6CCOCC6)o5)c4)=C(C2)C3)n1.

What is the InChIKey of 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide?

The InChIKey is AGRWKYSTZFFTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-19-32-28(38-33-19)29-10-7-22(23(15-29)16-29)18-34(26(35)6-3-11-30)24-5-2-4-21(14-24)25-17-31-27(37-25)20-8-12-36-13-9-20/h2,4-5,14,17,20H,3,6-13,15-16,18H2,1H3.

What are the key properties of 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide?

4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide has a molecular weight of 520.61 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-bicyclo[3.1.1]hept-1-enyl]methyl]-N-[3-[2-(oxan-4-yl)-1,3-oxazol-5-yl]phenyl]butanamide is sourced from PubChem (CID 154683128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).