3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

C22H23BrFNO2 — CID 58109270

About 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58109270) has the molecular formula C22H23BrFNO2 and a molecular weight of 432.33 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
• PubChem CID: 58109270
• Molecular Formula: C22H23BrFNO2
• Molecular Weight: 432.33 g/mol
• Exact Mass: 431.09
• IUPAC Name: 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
• SMILES: C=CCC1(c2ccc(F)cc2)CCN([C@@H](CC)c2ccc(Br)cc2)C(=O)O1
• InChI: InChI=1S/C22H23BrFNO2/c1-3-13-22(17-7-11-19(24)12-8-17)14-15-25(21(26)27-22)20(4-2)16-5-9-18(23)10-6-16/h3,5-12,20H,1,4,13-15H2,2H3/t20-,22?/m0/s1
• InChIKey: QTYCZTHKOMLEGG-AIBWNMTMSA-N
• XLogP: 6.35
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.33
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?

The IUPAC name of 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58109270) is 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?

The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN([C@@H](CC)c2ccc(Br)cc2)C(=O)O1.

What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?

The InChIKey is QTYCZTHKOMLEGG-AIBWNMTMSA-N. The full InChI is InChI=1S/C22H23BrFNO2/c1-3-13-22(17-7-11-19(24)12-8-17)14-15-25(21(26)27-22)20(4-2)16-5-9-18(23)10-6-16/h3,5-12,20H,1,4,13-15H2,2H3/t20-,22?/m0/s1.

What are the key properties of 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?

3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 432.33 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).