(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C14H19ClFNO4 — CID 171188714

IUPAC(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc(F)c([C@H]2NC(=O)OCC2(C)C)cc1OC.Cl
InChIInChI=1S/C14H18FNO4.ClH/c1-14(2)7-20-13(17)16-12(14)8-5-10(18-3)11(19-4)6-9(8)15;/h5-6,12H,7H2,1-4H3,(H,16,17);1H/t12-;/m1./s1
InChIKeyCEANEZAUZSMFTQ-UTONKHPSSA-N
MW319.76 g/mol
LogP3.07
Rot. Bonds3

About (4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188714) has the molecular formula C14H19ClFNO4 and a molecular weight of 319.76 g/mol. Its IUPAC name is (4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188714
Molecular FormulaC14H19ClFNO4
Molecular Weight319.76 g/mol
Exact Mass319.10
IUPAC Name(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc(F)c([C@H]2NC(=O)OCC2(C)C)cc1OC.Cl
InChIInChI=1S/C14H18FNO4.ClH/c1-14(2)7-20-13(17)16-12(14)8-5-10(18-3)11(19-4)6-9(8)15;/h5-6,12H,7H2,1-4H3,(H,16,17);1H/t12-;/m1./s1
InChIKeyCEANEZAUZSMFTQ-UTONKHPSSA-N
XLogP3.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186348
(4R)-4-(2-fluoro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186686
(4S)-4-(2-fluoro-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188507
(4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188765
(4R)-4-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186312
(4S)-4-(3-fluoro-2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187854
(4R)-4-(2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186269
(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
(4S)-4-(2,4-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187783
(4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187776
(4R)-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171188714) is (4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is COc1cc(F)c([C@H]2NC(=O)OCC2(C)C)cc1OC.Cl.
What is the InChIKey of (4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is CEANEZAUZSMFTQ-UTONKHPSSA-N. The full InChI is InChI=1S/C14H18FNO4.ClH/c1-14(2)7-20-13(17)16-12(14)8-5-10(18-3)11(19-4)6-9(8)15;/h5-6,12H,7H2,1-4H3,(H,16,17);1H/t12-;/m1./s1.
What are the key properties of (4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 319.76 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).