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

C13H17ClFNO3 — CID 171186348

IUPAC(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1ccc([C@@H]2NC(=O)OCC2(C)C)cc1F.Cl
InChIInChI=1S/C13H16FNO3.ClH/c1-13(2)7-18-12(16)15-11(13)8-4-5-10(17-3)9(14)6-8;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyHRWNVCYUVGGVBR-MERQFXBCSA-N
MW289.73 g/mol
LogP3.06
Rot. Bonds2

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

(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186348) has the molecular formula C13H17ClFNO3 and a molecular weight of 289.73 g/mol. Its IUPAC name is (4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171186348
Molecular FormulaC13H17ClFNO3
Molecular Weight289.73 g/mol
Exact Mass289.09
IUPAC Name(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1ccc([C@@H]2NC(=O)OCC2(C)C)cc1F.Cl
InChIInChI=1S/C13H16FNO3.ClH/c1-13(2)7-18-12(16)15-11(13)8-4-5-10(17-3)9(14)6-8;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyHRWNVCYUVGGVBR-MERQFXBCSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187840
(4R)-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446
(4S)-4-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186730
(4R)-4-(3-methoxy-4-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188110
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188546
(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188714
(4R)-4-(4-bromo-3-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187865
(4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187776
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188683
(4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186213
(4R)-4-(2-fluoro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186686
(4R)-4-(2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186269

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171186348) is (4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is COc1ccc([C@@H]2NC(=O)OCC2(C)C)cc1F.Cl.
What is the InChIKey of (4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is HRWNVCYUVGGVBR-MERQFXBCSA-N. The full InChI is InChI=1S/C13H16FNO3.ClH/c1-13(2)7-18-12(16)15-11(13)8-4-5-10(17-3)9(14)6-8;/h4-6,11H,7H2,1-3H3,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of (4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 289.73 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).