2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C25H26FN3O6S — CID 11214478

IUPAC2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2cc(F)ccc21
InChIInChI=1S/C25H26FN3O6S/c1-3-9-25(10-4-2)17-7-5-14(26)11-16(17)22(31)21(23(25)32)24-28-18-8-6-15(35-13-20(27)30)12-19(18)36(33,34)29-24/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3,(H2,27,30)(H,28,29)
InChIKeySLJGZKVYAYSCMA-UHFFFAOYSA-N
MW515.56 g/mol
LogP3.12
Rot. Bonds8

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

2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 11214478) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID11214478
Molecular FormulaC25H26FN3O6S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2cc(F)ccc21
InChIInChI=1S/C25H26FN3O6S/c1-3-9-25(10-4-2)17-7-5-14(26)11-16(17)22(31)21(23(25)32)24-28-18-8-6-15(35-13-20(27)30)12-19(18)36(33,34)29-24/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3,(H2,27,30)(H,28,29)
InChIKeySLJGZKVYAYSCMA-UHFFFAOYSA-N
XLogP3.12
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 11214478) is 2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is CCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2cc(F)ccc21.
What is the InChIKey of 2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is SLJGZKVYAYSCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-3-9-25(10-4-2)17-7-5-14(26)11-16(17)22(31)21(23(25)32)24-28-18-8-6-15(35-13-20(27)30)12-19(18)36(33,34)29-24/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3,(H2,27,30)(H,28,29).
What are the key properties of 2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 515.56 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(7-fluoro-1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 11214478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).