3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C23H28BrNO3 — CID 50905954

IUPAC3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(C)(O)CC1(c2ccccc2)CCN(C(C)(C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C23H28BrNO3/c1-21(2,27)16-23(18-8-6-5-7-9-18)14-15-25(20(26)28-23)22(3,4)17-10-12-19(24)13-11-17/h5-13,27H,14-16H2,1-4H3
InChIKeyKMVPGLZAXSHKHE-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.58
Rot. Bonds5

About 3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 50905954) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID50905954
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Name3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(C)(O)CC1(c2ccccc2)CCN(C(C)(C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C23H28BrNO3/c1-21(2,27)16-23(18-8-6-5-7-9-18)14-15-25(20(26)28-23)22(3,4)17-10-12-19(24)13-11-17/h5-13,27H,14-16H2,1-4H3
InChIKeyKMVPGLZAXSHKHE-UHFFFAOYSA-N
XLogP5.58
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 ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-3-((S)-1-(4-bromophenyl)ethyl)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 44599033
(S)-3-((S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 59635628
3-((R)-3-((S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl)-2,2-dimethylpropanenitrile
CID 59635655
3-[(4-Bromophenyl)methyl]-6-methyl-6-phenyl-1,3-oxazinan-2-one
CID 25182558
(S)-3-((S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 58109626
(R)-3-((S)-1-(4-bromophenyl)ethyl)-6-(2-methylallyl)-6-phenyl-1,3-oxazinan-2-one
CID 46830455
(6S)-3-((S)-1-(4-bromophenyl)ethyl)-6-((2-methyloxiran-2-yl)methyl)-6-phenyl-1,3-oxazinan-2-one
CID 46830456
3-((1S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 44231035
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 53472939
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 53472941
(R)-6-allyl-3-((S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 53473487
(6R)-3-[(1S)-1-(4-bromophenyl)propyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109116

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 50905954) is 3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is CC(C)(O)CC1(c2ccccc2)CCN(C(C)(C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is KMVPGLZAXSHKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-21(2,27)16-23(18-8-6-5-7-9-18)14-15-25(20(26)28-23)22(3,4)17-10-12-19(24)13-11-17/h5-13,27H,14-16H2,1-4H3.
What are the key properties of 3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 446.39 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 50905954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).