1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one

C20H22FNO4S — CID 162141738

IUPAC1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one
SMILESC1COCCO1.CSc1cccc(-c2cc(F)c3c(c2)NC(=O)[C@@H](C)O3)c1
InChIInChI=1S/C16H14FNO2S.C4H8O2/c1-9-16(19)18-14-8-11(7-13(17)15(14)20-9)10-4-3-5-12(6-10)21-2;1-2-6-4-3-5-1/h3-9H,1-2H3,(H,18,19);1-4H2/t9-;/m1./s1
InChIKeyZJZZWKZCWDTUDY-SBSPUUFOSA-N
MW391.46 g/mol
LogP3.97
Rot. Bonds2

About 1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one

1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one (PubChem CID 162141738) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is 1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one
PubChem CID162141738
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one
SMILESC1COCCO1.CSc1cccc(-c2cc(F)c3c(c2)NC(=O)[C@@H](C)O3)c1
InChIInChI=1S/C16H14FNO2S.C4H8O2/c1-9-16(19)18-14-8-11(7-13(17)15(14)20-9)10-4-3-5-12(6-10)21-2;1-2-6-4-3-5-1/h3-9H,1-2H3,(H,18,19);1-4H2/t9-;/m1./s1
InChIKeyZJZZWKZCWDTUDY-SBSPUUFOSA-N
XLogP3.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one (CID 162141738) is 1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one is C1COCCO1.CSc1cccc(-c2cc(F)c3c(c2)NC(=O)[C@@H](C)O3)c1.
What is the InChIKey of 1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is ZJZZWKZCWDTUDY-SBSPUUFOSA-N. The full InChI is InChI=1S/C16H14FNO2S.C4H8O2/c1-9-16(19)18-14-8-11(7-13(17)15(14)20-9)10-4-3-5-12(6-10)21-2;1-2-6-4-3-5-1/h3-9H,1-2H3,(H,18,19);1-4H2/t9-;/m1./s1.
What are the key properties of 1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one?
1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 391.46 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;(2R)-8-fluoro-2-methyl-6-(3-methylsulfanylphenyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 162141738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).