6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide

C19H15ClFN3O3S — CID 169423304

IUPAC6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide
SMILESCC1(C(=O)Nc2cncc3ccc(F)cc23)CNS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C19H15ClFN3O3S/c1-19(10-23-28(26,27)17-5-3-12(20)6-15(17)19)18(25)24-16-9-22-8-11-2-4-13(21)7-14(11)16/h2-9,23H,10H2,1H3,(H,24,25)
InChIKeyNYGQEDOSJFANAD-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.22
Rot. Bonds2

About 6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide

6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide (PubChem CID 169423304) has the molecular formula C19H15ClFN3O3S and a molecular weight of 419.87 g/mol. Its IUPAC name is 6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide
PubChem CID169423304
Molecular FormulaC19H15ClFN3O3S
Molecular Weight419.87 g/mol
Exact Mass419.05
IUPAC Name6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide
SMILESCC1(C(=O)Nc2cncc3ccc(F)cc23)CNS(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C19H15ClFN3O3S/c1-19(10-23-28(26,27)17-5-3-12(20)6-15(17)19)18(25)24-16-9-22-8-11-2-4-13(21)7-14(11)16/h2-9,23H,10H2,1H3,(H,24,25)
InChIKeyNYGQEDOSJFANAD-UHFFFAOYSA-N
XLogP3.22
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide?
The IUPAC name of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide (CID 169423304) is 6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide.
What is the SMILES notation for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide?
The canonical SMILES for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide is CC1(C(=O)Nc2cncc3ccc(F)cc23)CNS(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide?
The InChIKey is NYGQEDOSJFANAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3S/c1-19(10-23-28(26,27)17-5-3-12(20)6-15(17)19)18(25)24-16-9-22-8-11-2-4-13(21)7-14(11)16/h2-9,23H,10H2,1H3,(H,24,25).
What are the key properties of 6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide?
6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide has a molecular weight of 419.87 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2-benzothiazine-4-carboxamide is sourced from PubChem (CID 169423304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).