(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone

C16H16N4O4S — CID 118740583

IUPAC(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1
InChIInChI=1S/C16H16N4O4S/c21-15(12-4-1-2-7-17-12)20-9-6-16(10-20)11-24-14-13(5-3-8-18-14)25(22,23)19-16/h1-5,7-8,19H,6,9-11H2
InChIKeyWGHMRQZOHCOHFW-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.43
Rot. Bonds1

About (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone

(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone (PubChem CID 118740583) has the molecular formula C16H16N4O4S and a molecular weight of 360.39 g/mol. Its IUPAC name is (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone.

Molecular Properties

Compound Name(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone
PubChem CID118740583
Molecular FormulaC16H16N4O4S
Molecular Weight360.39 g/mol
Exact Mass360.09
IUPAC Name(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1
InChIInChI=1S/C16H16N4O4S/c21-15(12-4-1-2-7-17-12)20-9-6-16(10-20)11-24-14-13(5-3-8-18-14)25(22,23)19-16/h1-5,7-8,19H,6,9-11H2
InChIKeyWGHMRQZOHCOHFW-UHFFFAOYSA-N
XLogP0.43
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone?
The IUPAC name of (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone (CID 118740583) is (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone.
What is the SMILES notation for (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone?
The canonical SMILES for (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1.
What is the InChIKey of (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone?
The InChIKey is WGHMRQZOHCOHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c21-15(12-4-1-2-7-17-12)20-9-6-16(10-20)11-24-14-13(5-3-8-18-14)25(22,23)19-16/h1-5,7-8,19H,6,9-11H2.
What are the key properties of (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone?
(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone has a molecular weight of 360.39 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-2-ylmethanone is sourced from PubChem (CID 118740583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).