6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione

C21H20FN3O5S — CID 10095037

IUPAC6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(O)cccc3N2)C(=O)c2cc(F)ccc21
InChIInChI=1S/C21H20FN3O5S/c1-11(2)8-9-25-15-7-6-12(22)10-13(15)18(27)17(21(25)28)20-23-14-4-3-5-16(26)19(14)31(29,30)24-20/h3-7,10-11,17,26H,8-9H2,1-2H3,(H,23,24)
InChIKeyORMYBQLVDOOICA-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.94
Rot. Bonds4

About 6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione

6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione (PubChem CID 10095037) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is 6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione.

Molecular Properties

Compound Name6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione
PubChem CID10095037
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(O)cccc3N2)C(=O)c2cc(F)ccc21
InChIInChI=1S/C21H20FN3O5S/c1-11(2)8-9-25-15-7-6-12(22)10-13(15)18(27)17(21(25)28)20-23-14-4-3-5-16(26)19(14)31(29,30)24-20/h3-7,10-11,17,26H,8-9H2,1-2H3,(H,23,24)
InChIKeyORMYBQLVDOOICA-UHFFFAOYSA-N
XLogP2.94
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione?
The IUPAC name of 6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione (CID 10095037) is 6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione.
What is the SMILES notation for 6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione?
The canonical SMILES for 6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(O)cccc3N2)C(=O)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione?
The InChIKey is ORMYBQLVDOOICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-11(2)8-9-25-15-7-6-12(22)10-13(15)18(27)17(21(25)28)20-23-14-4-3-5-16(26)19(14)31(29,30)24-20/h3-7,10-11,17,26H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione?
6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione has a molecular weight of 445.47 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione is sourced from PubChem (CID 10095037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).