(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride

C13H16ClF2NO5 — CID 171187640

IUPAC(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc(OC)c([C@H]2NC(=O)OCC2(F)F)cc1OC.Cl
InChIInChI=1S/C13H15F2NO5.ClH/c1-18-8-5-10(20-3)9(19-2)4-7(8)11-13(14,15)6-21-12(17)16-11;/h4-5,11H,6H2,1-3H3,(H,16,17);1H/t11-;/m1./s1
InChIKeyUUWKDRWNSNENSA-RFVHGSKJSA-N
MW339.72 g/mol
LogP2.55
Rot. Bonds4

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

(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187640) has the molecular formula C13H16ClF2NO5 and a molecular weight of 339.72 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187640
Molecular FormulaC13H16ClF2NO5
Molecular Weight339.72 g/mol
Exact Mass339.07
IUPAC Name(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc(OC)c([C@H]2NC(=O)OCC2(F)F)cc1OC.Cl
InChIInChI=1S/C13H15F2NO5.ClH/c1-18-8-5-10(20-3)9(19-2)4-7(8)11-13(14,15)6-21-12(17)16-11;/h4-5,11H,6H2,1-3H3,(H,16,17);1H/t11-;/m1./s1
InChIKeyUUWKDRWNSNENSA-RFVHGSKJSA-N
XLogP2.55
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.72
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride with MolForge

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Related Compounds

(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188836
(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)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171188885
(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-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188714
(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188876
(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 171188929
(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one
CID 171186285
(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187469
(4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one
CID 171187763

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171187640) is (4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is COc1cc(OC)c([C@H]2NC(=O)OCC2(F)F)cc1OC.Cl.
What is the InChIKey of (4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is UUWKDRWNSNENSA-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H15F2NO5.ClH/c1-18-8-5-10(20-3)9(19-2)4-7(8)11-13(14,15)6-21-12(17)16-11;/h4-5,11H,6H2,1-3H3,(H,16,17);1H/t11-;/m1./s1.
What are the key properties of (4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 339.72 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).