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

C26H22FN3O4S — CID 90129992

IUPAC4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2F)cc1-c1nccc2ccccc12
InChIInChI=1S/C26H22FN3O4S/c1-17-6-7-19(14-23(17)25-21-5-3-2-4-18(21)10-11-28-25)29-26(31)22-9-8-20(15-24(22)27)30-16-34-12-13-35(30,32)33/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)
InChIKeyBVRVBGXEJUSXGY-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.73
Rot. Bonds4

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

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide (PubChem CID 90129992) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
PubChem CID90129992
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2F)cc1-c1nccc2ccccc12
InChIInChI=1S/C26H22FN3O4S/c1-17-6-7-19(14-23(17)25-21-5-3-2-4-18(21)10-11-28-25)29-26(31)22-9-8-20(15-24(22)27)30-16-34-12-13-35(30,32)33/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)
InChIKeyBVRVBGXEJUSXGY-UHFFFAOYSA-N
XLogP4.73
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.73
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-yl-4-methylphenyl)benzamide?
The IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide (CID 90129992) is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide.
What is the SMILES notation for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The canonical SMILES for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2F)cc1-c1nccc2ccccc12.
What is the InChIKey of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The InChIKey is BVRVBGXEJUSXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-17-6-7-19(14-23(17)25-21-5-3-2-4-18(21)10-11-28-25)29-26(31)22-9-8-20(15-24(22)27)30-16-34-12-13-35(30,32)33/h2-11,14-15H,12-13,16H2,1H3,(H,29,31).
What are the key properties of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-fluoro-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide has a molecular weight of 491.54 g/mol, XLogP of 4.73, 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-yl-4-methylphenyl)benzamide is sourced from PubChem (CID 90129992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).