6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one

C28H32FN3O3 — CID 91005044

About 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one

6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 91005044) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
• PubChem CID: 91005044
• Molecular Formula: C28H32FN3O3
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
• SMILES: C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3nnc(CCC(C)C)o3)cc2)C(=O)O1
• InChI: InChI=1S/C28H32FN3O3/c1-5-16-28(23-11-13-24(29)14-12-23)17-18-32(27(33)35-28)20(4)21-7-9-22(10-8-21)26-31-30-25(34-26)15-6-19(2)3/h5,7-14,19-20H,1,6,15-18H2,2-4H3
• InChIKey: UZNDYQJKINZRDL-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?

The IUPAC name of 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (CID 91005044) is 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.

What is the SMILES notation for 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?

The canonical SMILES for 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3nnc(CCC(C)C)o3)cc2)C(=O)O1.

What is the InChIKey of 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?

The InChIKey is UZNDYQJKINZRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-5-16-28(23-11-13-24(29)14-12-23)17-18-32(27(33)35-28)20(4)21-7-9-22(10-8-21)26-31-30-25(34-26)15-6-19(2)3/h5,7-14,19-20H,1,6,15-18H2,2-4H3.

What are the key properties of 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?

6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 477.58 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 91005044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).