2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C23H21FN4O6S — CID 135446991

About 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 135446991) has the molecular formula C23H21FN4O6S and a molecular weight of 500.51 g/mol. Its IUPAC name is 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

• Compound Name: 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
• PubChem CID: 135446991
• Molecular Formula: C23H21FN4O6S
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.12
• IUPAC Name: 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
• SMILES: NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2
• InChI: InChI=1S/C23H21FN4O6S/c24-13-3-6-17-15(9-13)21(30)20(23(31)28(17)8-7-12-1-2-12)22-26-16-5-4-14(34-11-19(25)29)10-18(16)35(32,33)27-22/h3-6,9-10,12,30H,1-2,7-8,11H2,(H2,25,29)(H,26,27)
• InChIKey: KGIYADYGSQVIFX-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 153.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

The IUPAC name of 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 135446991) is 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

What is the SMILES notation for 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

The canonical SMILES for 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2.

What is the InChIKey of 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

The InChIKey is KGIYADYGSQVIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O6S/c24-13-3-6-17-15(9-13)21(30)20(23(31)28(17)8-7-12-1-2-12)22-26-16-5-4-14(34-11-19(25)29)10-18(16)35(32,33)27-22/h3-6,9-10,12,30H,1-2,7-8,11H2,(H2,25,29)(H,26,27).

What are the key properties of 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 500.51 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 135446991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).