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

C15H21N3O4S — CID 118740584

IUPAC1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC2(CNS(=O)(=O)c3cnccc3O2)C1
InChIInChI=1S/C15H21N3O4S/c1-14(2,3)13(19)18-7-5-15(10-18)9-17-23(20,21)12-8-16-6-4-11(12)22-15/h4,6,8,17H,5,7,9-10H2,1-3H3
InChIKeyHLJSVGMMJDYYBX-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.77
Rot. Bonds

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

1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one (PubChem CID 118740584) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one
PubChem CID118740584
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC2(CNS(=O)(=O)c3cnccc3O2)C1
InChIInChI=1S/C15H21N3O4S/c1-14(2,3)13(19)18-7-5-15(10-18)9-17-23(20,21)12-8-16-6-4-11(12)22-15/h4,6,8,17H,5,7,9-10H2,1-3H3
InChIKeyHLJSVGMMJDYYBX-UHFFFAOYSA-N
XLogP0.77
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one (CID 118740584) is 1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC2(CNS(=O)(=O)c3cnccc3O2)C1.
What is the InChIKey of 1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one?
The InChIKey is HLJSVGMMJDYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-14(2,3)13(19)18-7-5-15(10-18)9-17-23(20,21)12-8-16-6-4-11(12)22-15/h4,6,8,17H,5,7,9-10H2,1-3H3.
What are the key properties of 1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one?
1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one has a molecular weight of 339.42 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxospiro[2,3-dihydropyrido[4,3-b][1,4,5]oxathiazepine-4,3'-pyrrolidine]-1'-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 118740584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).