6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one

C22H26BrIN2O2 — CID 68724546

About 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one

6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 68724546) has the molecular formula C22H26BrIN2O2 and a molecular weight of 557.27 g/mol. Its IUPAC name is 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 68724546
• Molecular Formula: C22H26BrIN2O2
• Molecular Weight: 557.27 g/mol
• Exact Mass: 556.02
• IUPAC Name: 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one
• SMILES: CC(C)(N)CC1(c2ccccc2)CCN([C@@](C)(I)c2ccc(Br)cc2)C(=O)O1
• InChI: InChI=1S/C22H26BrIN2O2/c1-20(2,25)15-22(17-7-5-4-6-8-17)13-14-26(19(27)28-22)21(3,24)16-9-11-18(23)12-10-16/h4-12H,13-15,25H2,1-3H3/t21-,22?/m1/s1
• InChIKey: PDEKOJZSSOFQOG-ZMFCMNQTSA-N
• XLogP: 5.92
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.27
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one?

The IUPAC name of 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one (CID 68724546) is 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one.

What is the SMILES notation for 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one?

The canonical SMILES for 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one is CC(C)(N)CC1(c2ccccc2)CCN([C@@](C)(I)c2ccc(Br)cc2)C(=O)O1.

What is the InChIKey of 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one?

The InChIKey is PDEKOJZSSOFQOG-ZMFCMNQTSA-N. The full InChI is InChI=1S/C22H26BrIN2O2/c1-20(2,25)15-22(17-7-5-4-6-8-17)13-14-26(19(27)28-22)21(3,24)16-9-11-18(23)12-10-16/h4-12H,13-15,25H2,1-3H3/t21-,22?/m1/s1.

What are the key properties of 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one?

6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 557.27 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-bromophenyl)-1-iodoethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 68724546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).