1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one

C22H15BrN4O4S — CID 135507319

IUPAC1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3cc(Br)ccc3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIInChI=1S/C22H15BrN4O4S/c23-14-8-9-16-17(11-14)32(30,31)26-20(25-16)18-19(28)15-7-4-10-24-21(15)27(22(18)29)12-13-5-2-1-3-6-13/h1-11,28H,12H2,(H,25,26)
InChIKeyAPFVBBDDEOYYOS-UHFFFAOYSA-N
MW511.36 g/mol
LogP3.47
Rot. Bonds3

About 1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one

1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one (PubChem CID 135507319) has the molecular formula C22H15BrN4O4S and a molecular weight of 511.36 g/mol. Its IUPAC name is 1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
PubChem CID135507319
Molecular FormulaC22H15BrN4O4S
Molecular Weight511.36 g/mol
Exact Mass510.00
IUPAC Name1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3cc(Br)ccc3N2)c(O)c2cccnc2n1Cc1ccccc1
InChIInChI=1S/C22H15BrN4O4S/c23-14-8-9-16-17(11-14)32(30,31)26-20(25-16)18-19(28)15-7-4-10-24-21(15)27(22(18)29)12-13-5-2-1-3-6-13/h1-11,28H,12H2,(H,25,26)
InChIKeyAPFVBBDDEOYYOS-UHFFFAOYSA-N
XLogP3.47
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The IUPAC name of 1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one (CID 135507319) is 1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The canonical SMILES for 1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one is O=c1c(C2=NS(=O)(=O)c3cc(Br)ccc3N2)c(O)c2cccnc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The InChIKey is APFVBBDDEOYYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O4S/c23-14-8-9-16-17(11-14)32(30,31)26-20(25-16)18-19(28)15-7-4-10-24-21(15)27(22(18)29)12-13-5-2-1-3-6-13/h1-11,28H,12H2,(H,25,26).
What are the key properties of 1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one has a molecular weight of 511.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(7-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one is sourced from PubChem (CID 135507319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).