(5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone

C20H16FN5O3S — CID 154836625

IUPAC(5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone
SMILESO=C(c1ccc2c(c1)S(=O)(=O)Nc1ncnn1-2)N1CC2(CCC2)c2c(F)cccc21
InChIInChI=1S/C20H16FN5O3S/c21-13-3-1-4-15-17(13)20(7-2-8-20)10-25(15)18(27)12-5-6-14-16(9-12)30(28,29)24-19-22-11-23-26(14)19/h1,3-6,9,11H,2,7-8,10H2,(H,22,23,24)
InChIKeyMXZDYRVVFAQKPF-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.60
Rot. Bonds1

About (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone

(5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone (PubChem CID 154836625) has the molecular formula C20H16FN5O3S and a molecular weight of 425.45 g/mol. Its IUPAC name is (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone.

Molecular Properties

Compound Name(5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone
PubChem CID154836625
Molecular FormulaC20H16FN5O3S
Molecular Weight425.45 g/mol
Exact Mass425.10
IUPAC Name(5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone
SMILESO=C(c1ccc2c(c1)S(=O)(=O)Nc1ncnn1-2)N1CC2(CCC2)c2c(F)cccc21
InChIInChI=1S/C20H16FN5O3S/c21-13-3-1-4-15-17(13)20(7-2-8-20)10-25(15)18(27)12-5-6-14-16(9-12)30(28,29)24-19-22-11-23-26(14)19/h1,3-6,9,11H,2,7-8,10H2,(H,22,23,24)
InChIKeyMXZDYRVVFAQKPF-UHFFFAOYSA-N
XLogP2.60
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone?
The IUPAC name of (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone (CID 154836625) is (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone.
What is the SMILES notation for (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone?
The canonical SMILES for (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone is O=C(c1ccc2c(c1)S(=O)(=O)Nc1ncnn1-2)N1CC2(CCC2)c2c(F)cccc21.
What is the InChIKey of (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone?
The InChIKey is MXZDYRVVFAQKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3S/c21-13-3-1-4-15-17(13)20(7-2-8-20)10-25(15)18(27)12-5-6-14-16(9-12)30(28,29)24-19-22-11-23-26(14)19/h1,3-6,9,11H,2,7-8,10H2,(H,22,23,24).
What are the key properties of (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone?
(5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone has a molecular weight of 425.45 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-7-yl)-(4-fluorospiro[2H-indole-3,1'-cyclobutane]-1-yl)methanone is sourced from PubChem (CID 154836625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).