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

C12H14BrNO4 — CID 171185345

IUPAC(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
SMILESCOc1cc([C@H]2CCOC(=O)N2)c(OC)cc1Br
InChIInChI=1S/C12H14BrNO4/c1-16-10-6-8(13)11(17-2)5-7(10)9-3-4-18-12(15)14-9/h5-6,9H,3-4H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyVNHIRWQONNFXGA-SECBINFHSA-N
MW316.15 g/mol
LogP2.64
Rot. Bonds3

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

(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one (PubChem CID 171185345) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
PubChem CID171185345
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
SMILESCOc1cc([C@H]2CCOC(=O)N2)c(OC)cc1Br
InChIInChI=1S/C12H14BrNO4/c1-16-10-6-8(13)11(17-2)5-7(10)9-3-4-18-12(15)14-9/h5-6,9H,3-4H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKeyVNHIRWQONNFXGA-SECBINFHSA-N
XLogP2.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184854
(4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188765
(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185659
(4S)-4-(2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185520
(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185934
(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171186072
(4R)-4-(2,3-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171184846
(4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171185420
(4R)-4-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184970
(4R)-4-(5-bromo-2-ethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185097
(4S)-4-(2-bromophenyl)-1,3-oxazinan-2-one
CID 131017344
(4R)-4-(2-bromophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184817

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one (CID 171185345) is (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one is COc1cc([C@H]2CCOC(=O)N2)c(OC)cc1Br.
What is the InChIKey of (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one?
The InChIKey is VNHIRWQONNFXGA-SECBINFHSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-16-10-6-8(13)11(17-2)5-7(10)9-3-4-18-12(15)14-9/h5-6,9H,3-4H2,1-2H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one?
(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one has a molecular weight of 316.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171185345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).