6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide

C22H20ClFN4O4S — CID 169423284

IUPAC6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide
SMILESCNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C22H20ClFN4O4S/c1-22(21(30)27-18-10-26-9-13-7-15(24)4-5-16(13)18)12-28(11-20(29)25-2)33(31,32)19-6-3-14(23)8-17(19)22/h3-10H,11-12H2,1-2H3,(H,25,29)(H,27,30)
InChIKeyGRLIRSVNDMSMMN-UHFFFAOYSA-N
MW490.94 g/mol
LogP2.67
Rot. Bonds4

About 6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide

6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide (PubChem CID 169423284) has the molecular formula C22H20ClFN4O4S and a molecular weight of 490.94 g/mol. Its IUPAC name is 6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide
PubChem CID169423284
Molecular FormulaC22H20ClFN4O4S
Molecular Weight490.94 g/mol
Exact Mass490.09
IUPAC Name6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide
SMILESCNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C22H20ClFN4O4S/c1-22(21(30)27-18-10-26-9-13-7-15(24)4-5-16(13)18)12-28(11-20(29)25-2)33(31,32)19-6-3-14(23)8-17(19)22/h3-10H,11-12H2,1-2H3,(H,25,29)(H,27,30)
InChIKeyGRLIRSVNDMSMMN-UHFFFAOYSA-N
XLogP2.67
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide?
The IUPAC name of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide (CID 169423284) is 6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide.
What is the SMILES notation for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide?
The canonical SMILES for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide is CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O.
What is the InChIKey of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide?
The InChIKey is GRLIRSVNDMSMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O4S/c1-22(21(30)27-18-10-26-9-13-7-15(24)4-5-16(13)18)12-28(11-20(29)25-2)33(31,32)19-6-3-14(23)8-17(19)22/h3-10H,11-12H2,1-2H3,(H,25,29)(H,27,30).
What are the key properties of 6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide?
6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide has a molecular weight of 490.94 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(7-fluoroisoquinolin-4-yl)-4-methyl-2-[2-(methylamino)-2-oxoethyl]-1,1-dioxo-3H-1λ6,2-benzothiazine-4-carboxamide is sourced from PubChem (CID 169423284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).