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

C23H26BrNO3 — CID 87068618

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

3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 87068618) has the molecular formula C23H26BrNO3 and a molecular weight of 444.37 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 87068618
• Molecular Formula: C23H26BrNO3
• Molecular Weight: 444.37 g/mol
• Exact Mass: 443.11
• IUPAC Name: 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
• SMILES: Cc1cc([C@H](C)N2CCC(CC3(C)CO3)(c3ccccc3)OC2=O)ccc1Br
• InChI: InChI=1S/C23H26BrNO3/c1-16-13-18(9-10-20(16)24)17(2)25-12-11-23(28-21(25)26,14-22(3)15-27-22)19-7-5-4-6-8-19/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-,22?,23?/m0/s1
• InChIKey: ZQKOUKBVCGDQRS-YTZBPGPESA-N
• XLogP: 5.74
• TPSA: 42.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.37
LogP ≤ 5	5.74
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 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?

The IUPAC name of 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one (CID 87068618) is 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one.

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

The canonical SMILES for 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one is Cc1cc([C@H](C)N2CCC(CC3(C)CO3)(c3ccccc3)OC2=O)ccc1Br.

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

The InChIKey is ZQKOUKBVCGDQRS-YTZBPGPESA-N. The full InChI is InChI=1S/C23H26BrNO3/c1-16-13-18(9-10-20(16)24)17(2)25-12-11-23(28-21(25)26,14-22(3)15-27-22)19-7-5-4-6-8-19/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-,22?,23?/m0/s1.

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

3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 444.37 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 87068618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).