(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

C11H10Br2ClF2NO4 — CID 171188836

IUPAC(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc([C@H]2NC(=O)OCC2(F)F)c(Br)c(Br)c1O.Cl
InChIInChI=1S/C11H9Br2F2NO4.ClH/c1-19-5-2-4(6(12)7(13)8(5)17)9-11(14,15)3-20-10(18)16-9;/h2,9,17H,3H2,1H3,(H,16,18);1H/t9-;/m1./s1
InChIKeyDUXCTLHDGSHCJU-SBSPUUFOSA-N
MW453.46 g/mol
LogP3.76
Rot. Bonds2

About (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride

(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188836) has the molecular formula C11H10Br2ClF2NO4 and a molecular weight of 453.46 g/mol. Its IUPAC name is (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188836
Molecular FormulaC11H10Br2ClF2NO4
Molecular Weight453.46 g/mol
Exact Mass450.86
IUPAC Name(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc([C@H]2NC(=O)OCC2(F)F)c(Br)c(Br)c1O.Cl
InChIInChI=1S/C11H9Br2F2NO4.ClH/c1-19-5-2-4(6(12)7(13)8(5)17)9-11(14,15)3-20-10(18)16-9;/h2,9,17H,3H2,1H3,(H,16,18);1H/t9-;/m1./s1
InChIKeyDUXCTLHDGSHCJU-SBSPUUFOSA-N
XLogP3.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187429
(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188876
(4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188093
(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186239
(4R)-4-(2,6-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187796
(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187840
(4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186832
(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186274
(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188868
(4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171188885
(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 171188929

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (CID 171188836) is (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is COc1cc([C@H]2NC(=O)OCC2(F)F)c(Br)c(Br)c1O.Cl.
What is the InChIKey of (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is DUXCTLHDGSHCJU-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H9Br2F2NO4.ClH/c1-19-5-2-4(6(12)7(13)8(5)17)9-11(14,15)3-20-10(18)16-9;/h2,9,17H,3H2,1H3,(H,16,18);1H/t9-;/m1./s1.
What are the key properties of (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 453.46 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).