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

C12H14ClF2NO4 — CID 171186239

IUPAC(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cccc([C@@H]2NC(=O)OCC2(F)F)c1OC.Cl
InChIInChI=1S/C12H13F2NO4.ClH/c1-17-8-5-3-4-7(9(8)18-2)10-12(13,14)6-19-11(16)15-10;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyPBDZLLFSHMNIDF-PPHPATTJSA-N
MW309.70 g/mol
LogP2.54
Rot. Bonds3

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

(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186239) has the molecular formula C12H14ClF2NO4 and a molecular weight of 309.70 g/mol. Its IUPAC name is (4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
PubChem CID171186239
Molecular FormulaC12H14ClF2NO4
Molecular Weight309.70 g/mol
Exact Mass309.06
IUPAC Name(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cccc([C@@H]2NC(=O)OCC2(F)F)c1OC.Cl
InChIInChI=1S/C12H13F2NO4.ClH/c1-17-8-5-3-4-7(9(8)18-2)10-12(13,14)6-19-11(16)15-10;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyPBDZLLFSHMNIDF-PPHPATTJSA-N
XLogP2.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (CID 171186239) is (4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is COc1cccc([C@@H]2NC(=O)OCC2(F)F)c1OC.Cl.
What is the InChIKey of (4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is PBDZLLFSHMNIDF-PPHPATTJSA-N. The full InChI is InChI=1S/C12H13F2NO4.ClH/c1-17-8-5-3-4-7(9(8)18-2)10-12(13,14)6-19-11(16)15-10;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m0./s1.
What are the key properties of (4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 309.70 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).