(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane

C22H26BrNO — CID 140575471

About (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane (PubChem CID 140575471) has the molecular formula C22H26BrNO and a molecular weight of 400.36 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane
• PubChem CID: 140575471
• Molecular Formula: C22H26BrNO
• Molecular Weight: 400.36 g/mol
• Exact Mass: 399.12
• IUPAC Name: (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane
• SMILES: C=C(C)C[C@@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)cc2)CO1
• InChI: InChI=1S/C22H26BrNO/c1-17(2)15-22(20-7-5-4-6-8-20)13-14-24(16-25-22)18(3)19-9-11-21(23)12-10-19/h4-12,18H,1,13-16H2,2-3H3/t18-,22+/m0/s1
• InChIKey: NPWCEMUEXADNEM-PGRDOPGGSA-N
• XLogP: 6.05
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.36
LogP ≤ 5	6.05
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 (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane?

The IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane (CID 140575471) is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane.

What is the SMILES notation for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane?

The canonical SMILES for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane is C=C(C)C[C@@]1(c2ccccc2)CCN([C@@H](C)c2ccc(Br)cc2)CO1.

What is the InChIKey of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane?

The InChIKey is NPWCEMUEXADNEM-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H26BrNO/c1-17(2)15-22(20-7-5-4-6-8-20)13-14-24(16-25-22)18(3)19-9-11-21(23)12-10-19/h4-12,18H,1,13-16H2,2-3H3/t18-,22+/m0/s1.

What are the key properties of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane?

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane has a molecular weight of 400.36 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane is sourced from PubChem (CID 140575471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).