6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one

C20H16FNO2S — CID 23509637

IUPAC6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(-c4ccsc4)c3)cc21
InChIInChI=1S/C20H16FNO2S/c1-20(2)17-10-12(3-4-18(17)22-19(23)24-20)14-7-15(9-16(21)8-14)13-5-6-25-11-13/h3-11H,1-2H3,(H,22,23)
InChIKeyJZLBNVXFYMIYPW-UHFFFAOYSA-N
MW353.42 g/mol
LogP6.02
Rot. Bonds2

About 6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one

6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one (PubChem CID 23509637) has the molecular formula C20H16FNO2S and a molecular weight of 353.42 g/mol. Its IUPAC name is 6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
PubChem CID23509637
Molecular FormulaC20H16FNO2S
Molecular Weight353.42 g/mol
Exact Mass353.09
IUPAC Name6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(-c4ccsc4)c3)cc21
InChIInChI=1S/C20H16FNO2S/c1-20(2)17-10-12(3-4-18(17)22-19(23)24-20)14-7-15(9-16(21)8-14)13-5-6-25-11-13/h3-11H,1-2H3,(H,22,23)
InChIKeyJZLBNVXFYMIYPW-UHFFFAOYSA-N
XLogP6.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one (CID 23509637) is 6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one is CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(-c4ccsc4)c3)cc21.
What is the InChIKey of 6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is JZLBNVXFYMIYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO2S/c1-20(2)17-10-12(3-4-18(17)22-19(23)24-20)14-7-15(9-16(21)8-14)13-5-6-25-11-13/h3-11H,1-2H3,(H,22,23).
What are the key properties of 6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 353.42 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-5-thiophen-3-ylphenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 23509637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).