N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide

C25H19ClFN3O4S — CID 90129841

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1F
InChIInChI=1S/C25H19ClFN3O4S/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)30-11-12-34-15-35(30,32)33/h1-10,13-14H,11-12,15H2,(H,29,31)
InChIKeyFDASTZOJYULQCP-UHFFFAOYSA-N
MW511.96 g/mol
LogP5.07
Rot. Bonds4

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide (PubChem CID 90129841) has the molecular formula C25H19ClFN3O4S and a molecular weight of 511.96 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
PubChem CID90129841
Molecular FormulaC25H19ClFN3O4S
Molecular Weight511.96 g/mol
Exact Mass511.08
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1F
InChIInChI=1S/C25H19ClFN3O4S/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)30-11-12-34-15-35(30,32)33/h1-10,13-14H,11-12,15H2,(H,29,31)
InChIKeyFDASTZOJYULQCP-UHFFFAOYSA-N
XLogP5.07
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide (CID 90129841) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1F.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
The InChIKey is FDASTZOJYULQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O4S/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)30-11-12-34-15-35(30,32)33/h1-10,13-14H,11-12,15H2,(H,29,31).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide has a molecular weight of 511.96 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide is sourced from PubChem (CID 90129841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).