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

C26H22FN3O3S — CID 90129780

IUPAC4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C26H22FN3O3S/c27-24-12-9-20(17-23(24)25-22-6-2-1-5-18(22)13-14-28-25)29-26(31)19-7-10-21(11-8-19)30-15-3-4-16-34(30,32)33/h1-2,5-14,17H,3-4,15-16H2,(H,29,31)
InChIKeyMJBQDOVXWZFHLV-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.22
Rot. Bonds4

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

4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide (PubChem CID 90129780) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
PubChem CID90129780
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C26H22FN3O3S/c27-24-12-9-20(17-23(24)25-22-6-2-1-5-18(22)13-14-28-25)29-26(31)19-7-10-21(11-8-19)30-15-3-4-16-34(30,32)33/h1-2,5-14,17H,3-4,15-16H2,(H,29,31)
InChIKeyMJBQDOVXWZFHLV-UHFFFAOYSA-N
XLogP5.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide (CID 90129780) is 4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide is O=C(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
The InChIKey is MJBQDOVXWZFHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c27-24-12-9-20(17-23(24)25-22-6-2-1-5-18(22)13-14-28-25)29-26(31)19-7-10-21(11-8-19)30-15-3-4-16-34(30,32)33/h1-2,5-14,17H,3-4,15-16H2,(H,29,31).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide?
4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide has a molecular weight of 475.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide is sourced from PubChem (CID 90129780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).