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

C16H16N4O4S — CID 118740582

IUPAC(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1
InChIInChI=1S/C16H16N4O4S/c21-15(12-3-7-17-8-4-12)20-9-5-16(10-20)11-24-14-13(2-1-6-18-14)25(22,23)19-16/h1-4,6-8,19H,5,9-11H2
InChIKeyLNUYNPRTKKCZDW-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-4-ylmethanone

(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-4-ylmethanone (PubChem CID 118740582) 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-4-ylmethanone.

Molecular Properties

Compound Name(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-4-ylmethanone
PubChem CID118740582
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-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1
InChIInChI=1S/C16H16N4O4S/c21-15(12-3-7-17-8-4-12)20-9-5-16(10-20)11-24-14-13(2-1-6-18-14)25(22,23)19-16/h1-4,6-8,19H,5,9-11H2
InChIKeyLNUYNPRTKKCZDW-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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Related Compounds

CID 118740579
CID 118740579
CID 118740581
CID 118740581
CID 118740583
CID 118740583
CID 134788052
CID 134788052
CID 134788285
CID 134788285
CID 134788654
CID 134788654
CID 134790452
CID 134790452
CID 134790462
CID 134790462
CID 134789760
CID 134789760
CID 175664789
CID 175664789
CID 134787513
CID 134787513
CID 134787576
CID 134787576

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-4-ylmethanone?
The IUPAC name of (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-4-ylmethanone (CID 118740582) is (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-4-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-4-ylmethanone?
The canonical SMILES for (1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-4-ylmethanone is O=C(c1ccncc1)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-4-ylmethanone?
The InChIKey is LNUYNPRTKKCZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c21-15(12-3-7-17-8-4-12)20-9-5-16(10-20)11-24-14-13(2-1-6-18-14)25(22,23)19-16/h1-4,6-8,19H,5,9-11H2.
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-4-ylmethanone?
(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-pyridin-4-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-4-ylmethanone is sourced from PubChem (CID 118740582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).