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

C25H19ClFN3O3S — CID 144621354

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2=O)cc1F
InChIInChI=1S/C25H19ClFN3O3S/c26-22-8-5-17(13-21(22)24-19-4-2-1-3-16(19)9-10-28-24)29-25(31)20-7-6-18(14-23(20)27)30-11-12-33-15-34(30)32/h1-10,13-14H,11-12,15H2,(H,29,31)
InChIKeyAURYWDLTOAHGDU-UHFFFAOYSA-N
MW495.96 g/mol
LogP5.40
Rot. Bonds4

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

N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide (PubChem CID 144621354) has the molecular formula C25H19ClFN3O3S and a molecular weight of 495.96 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide
PubChem CID144621354
Molecular FormulaC25H19ClFN3O3S
Molecular Weight495.96 g/mol
Exact Mass495.08
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2=O)cc1F
InChIInChI=1S/C25H19ClFN3O3S/c26-22-8-5-17(13-21(22)24-19-4-2-1-3-16(19)9-10-28-24)29-25(31)20-7-6-18(14-23(20)27)30-11-12-33-15-34(30)32/h1-10,13-14H,11-12,15H2,(H,29,31)
InChIKeyAURYWDLTOAHGDU-UHFFFAOYSA-N
XLogP5.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-N-(naphthalen-2-yl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 25179904
6-chloro-N-[4-(4-morpholinylcarbonyl)phenyl]-2-(3-pyridinyl)-4-quinolinecarboxamide
CID 2220569
6-Chloro-N-(naphthalen-2-yl)-2-(pyridin-3-yl)quinoline-4-carboxamide
CID 25179905
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 49839110
4-(3-chloro-2-pyridinyl)-3-fluoro-N-isoquinolin-6-ylbenzamide
CID 60031608
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-6-fluorobenzamide
CID 70933548
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluorobenzamide
CID 70933557
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoropyridine-3-carboxamide
CID 70933652
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluoro-N-methylbenzamide
CID 70933765
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-6-methylbenzamide
CID 89992533
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-methyl-4-(trifluoromethyl)benzamide
CID 89992647
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-ethyl-6-fluoro-N-methylbenzamide
CID 89995457

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide (CID 144621354) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2=O)cc1F.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide?
The InChIKey is AURYWDLTOAHGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O3S/c26-22-8-5-17(13-21(22)24-19-4-2-1-3-16(19)9-10-28-24)29-25(31)20-7-6-18(14-23(20)27)30-11-12-33-15-34(30)32/h1-10,13-14H,11-12,15H2,(H,29,31).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide has a molecular weight of 495.96 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-fluoro-4-(3-oxo-1,3,4-oxathiazinan-4-yl)benzamide is sourced from PubChem (CID 144621354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).