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

C23H28BrNO3 — CID 58102375

IUPAC3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(Br)cc(C)c1CN1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C23H28BrNO3/c1-16-12-19(24)13-17(2)20(16)14-25-11-10-23(28-21(25)26,15-22(3,4)27)18-8-6-5-7-9-18/h5-9,12-13,27H,10-11,14-15H2,1-4H3
InChIKeyHPBLUHIWZBZUIU-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.46
Rot. Bonds5

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

3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 58102375) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID58102375
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Name3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(Br)cc(C)c1CN1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C23H28BrNO3/c1-16-12-19(24)13-17(2)20(16)14-25-11-10-23(28-21(25)26,15-22(3,4)27)18-8-6-5-7-9-18/h5-9,12-13,27H,10-11,14-15H2,1-4H3
InChIKeyHPBLUHIWZBZUIU-UHFFFAOYSA-N
XLogP5.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 58102375) is 3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is Cc1cc(Br)cc(C)c1CN1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of 3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is HPBLUHIWZBZUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-16-12-19(24)13-17(2)20(16)14-25-11-10-23(28-21(25)26,15-22(3,4)27)18-8-6-5-7-9-18/h5-9,12-13,27H,10-11,14-15H2,1-4H3.
What are the key properties of 3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 446.39 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-dimethylphenyl)methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58102375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).