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

C14H19N3O4S — CID 134787576

IUPAC1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1
InChIInChI=1S/C14H19N3O4S/c1-10(2)13(18)17-7-5-14(8-17)9-21-12-11(4-3-6-15-12)22(19,20)16-14/h3-4,6,10,16H,5,7-9H2,1-2H3
InChIKeyIWSDAFWDODEUBT-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.38
Rot. Bonds1

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

1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one (PubChem CID 134787576) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one
PubChem CID134787576
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1
InChIInChI=1S/C14H19N3O4S/c1-10(2)13(18)17-7-5-14(8-17)9-21-12-11(4-3-6-15-12)22(19,20)16-14/h3-4,6,10,16H,5,7-9H2,1-2H3
InChIKeyIWSDAFWDODEUBT-UHFFFAOYSA-N
XLogP0.38
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one (CID 134787576) is 1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one is CC(C)C(=O)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1.
What is the InChIKey of 1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one?
The InChIKey is IWSDAFWDODEUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-10(2)13(18)17-7-5-14(8-17)9-21-12-11(4-3-6-15-12)22(19,20)16-14/h3-4,6,10,16H,5,7-9H2,1-2H3.
What are the key properties of 1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one?
1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one has a molecular weight of 325.39 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)-2-methylpropan-1-one is sourced from PubChem (CID 134787576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).