4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide

C25H20FN3O4S — CID 90130311

IUPAC4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide
SMILESO=C(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1F
InChIInChI=1S/C25H20FN3O4S/c26-23-15-20(29-16-33-12-13-34(29,31)32)8-9-22(23)25(30)28-19-6-3-5-18(14-19)24-21-7-2-1-4-17(21)10-11-27-24/h1-11,14-15H,12-13,16H2,(H,28,30)
InChIKeyJZTMJQLWBKTZPJ-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.42
Rot. Bonds4

About 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide (PubChem CID 90130311) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide
PubChem CID90130311
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide
SMILESO=C(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1F
InChIInChI=1S/C25H20FN3O4S/c26-23-15-20(29-16-33-12-13-34(29,31)32)8-9-22(23)25(30)28-19-6-3-5-18(14-19)24-21-7-2-1-4-17(21)10-11-27-24/h1-11,14-15H,12-13,16H2,(H,28,30)
InChIKeyJZTMJQLWBKTZPJ-UHFFFAOYSA-N
XLogP4.42
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide?
The IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide (CID 90130311) is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide?
The canonical SMILES for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide is O=C(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1F.
What is the InChIKey of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide?
The InChIKey is JZTMJQLWBKTZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c26-23-15-20(29-16-33-12-13-34(29,31)32)8-9-22(23)25(30)28-19-6-3-5-18(14-19)24-21-7-2-1-4-17(21)10-11-27-24/h1-11,14-15H,12-13,16H2,(H,28,30).
What are the key properties of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide?
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide has a molecular weight of 477.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide is sourced from PubChem (CID 90130311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).