(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride

C12H15BrClNO4 — CID 171184854

IUPAC(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc(Br)c([C@H]2CCOC(=O)N2)cc1OC.Cl
InChIInChI=1S/C12H14BrNO4.ClH/c1-16-10-5-7(8(13)6-11(10)17-2)9-3-4-18-12(15)14-9;/h5-6,9H,3-4H2,1-2H3,(H,14,15);1H/t9-;/m1./s1
InChIKeyPIWZVXXHJRFRJV-SBSPUUFOSA-N
MW352.61 g/mol
LogP3.06
Rot. Bonds3

About (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride

(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171184854) has the molecular formula C12H15BrClNO4 and a molecular weight of 352.61 g/mol. Its IUPAC name is (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171184854
Molecular FormulaC12H15BrClNO4
Molecular Weight352.61 g/mol
Exact Mass350.99
IUPAC Name(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc(Br)c([C@H]2CCOC(=O)N2)cc1OC.Cl
InChIInChI=1S/C12H14BrNO4.ClH/c1-16-10-5-7(8(13)6-11(10)17-2)9-3-4-18-12(15)14-9;/h5-6,9H,3-4H2,1-2H3,(H,14,15);1H/t9-;/m1./s1
InChIKeyPIWZVXXHJRFRJV-SBSPUUFOSA-N
XLogP3.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185345
(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185934
(4S)-4-(2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185520
(4R)-4-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184970
(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185659
(4R)-4-(2,3-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171184846
(4R)-4-(2-bromophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184817
(4R)-4-(3-methoxy-4-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185050
(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171186072
(2S)-2-(2-bromo-4,5-dimethoxyphenyl)pyrrolidine;hydrochloride
CID 171196222
(4R)-4-(4-hydroxy-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184949
(4R)-4-(2,6-difluoro-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185407

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171184854) is (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is COc1cc(Br)c([C@H]2CCOC(=O)N2)cc1OC.Cl.
What is the InChIKey of (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is PIWZVXXHJRFRJV-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H14BrNO4.ClH/c1-16-10-5-7(8(13)6-11(10)17-2)9-3-4-18-12(15)14-9;/h5-6,9H,3-4H2,1-2H3,(H,14,15);1H/t9-;/m1./s1.
What are the key properties of (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 352.61 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171184854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).