3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C23H28BrNO3 — CID 76656332

About 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 76656332) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 76656332
• Molecular Formula: C23H28BrNO3
• Molecular Weight: 446.39 g/mol
• Exact Mass: 445.13
• IUPAC Name: 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• SMILES: Cc1cc(Br)ccc1C(C)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C23H28BrNO3/c1-16-14-19(24)10-11-20(16)17(2)25-13-12-23(28-21(25)26,15-22(3,4)27)18-8-6-5-7-9-18/h5-11,14,17,27H,12-13,15H2,1-4H3
• InChIKey: NGSFCHXQKLJEJK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.39
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The IUPAC name of 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 76656332) is 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

What is the SMILES notation for 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The canonical SMILES for 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is Cc1cc(Br)ccc1C(C)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.

What is the InChIKey of 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The InChIKey is NGSFCHXQKLJEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-16-14-19(24)10-11-20(16)17(2)25-13-12-23(28-21(25)26,15-22(3,4)27)18-8-6-5-7-9-18/h5-11,14,17,27H,12-13,15H2,1-4H3.

What are the key properties of 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 446.39 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 76656332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).