(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one

C22H24BrNO3 — CID 46830456

About (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 46830456) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 46830456
• Molecular Formula: C22H24BrNO3
• Molecular Weight: 430.34 g/mol
• Exact Mass: 429.09
• IUPAC Name: (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC2(C)CO2)(c2ccccc2)OC1=O
• InChI: InChI=1S/C22H24BrNO3/c1-16(17-8-10-19(23)11-9-17)24-13-12-22(27-20(24)25,14-21(2)15-26-21)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3/t16-,21?,22-/m0/s1
• InChIKey: JTNWKEDAWRLGSI-URJRECBDSA-N
• XLogP: 5.43
• TPSA: 42.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.34
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?

The IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one (CID 46830456) is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one.

What is the SMILES notation for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?

The canonical SMILES for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC2(C)CO2)(c2ccccc2)OC1=O.

What is the InChIKey of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?

The InChIKey is JTNWKEDAWRLGSI-URJRECBDSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-16(17-8-10-19(23)11-9-17)24-13-12-22(27-20(24)25,14-21(2)15-26-21)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3/t16-,21?,22-/m0/s1.

What are the key properties of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 430.34 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 46830456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).