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

C17H23N3O4S — CID 118740581

IUPACcyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone
SMILESO=C(C1CCCCC1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1
InChIInChI=1S/C17H23N3O4S/c21-16(13-5-2-1-3-6-13)20-10-8-17(11-20)12-24-15-14(7-4-9-18-15)25(22,23)19-17/h4,7,9,13,19H,1-3,5-6,8,10-12H2
InChIKeyLJGZRJSYRWPYAG-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.30
Rot. Bonds1

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

cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone (PubChem CID 118740581) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone.

Molecular Properties

Compound Namecyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone
PubChem CID118740581
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Namecyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone
SMILESO=C(C1CCCCC1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1
InChIInChI=1S/C17H23N3O4S/c21-16(13-5-2-1-3-6-13)20-10-8-17(11-20)12-24-15-14(7-4-9-18-15)25(22,23)19-17/h4,7,9,13,19H,1-3,5-6,8,10-12H2
InChIKeyLJGZRJSYRWPYAG-UHFFFAOYSA-N
XLogP1.30
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone?
The IUPAC name of cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone (CID 118740581) is cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone.
What is the SMILES notation for cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone?
The canonical SMILES for cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone is O=C(C1CCCCC1)N1CCC2(COc3ncccc3S(=O)(=O)N2)C1.
What is the InChIKey of cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone?
The InChIKey is LJGZRJSYRWPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-16(13-5-2-1-3-6-13)20-10-8-17(11-20)12-24-15-14(7-4-9-18-15)25(22,23)19-17/h4,7,9,13,19H,1-3,5-6,8,10-12H2.
What are the key properties of cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone?
cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone has a molecular weight of 365.46 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(1,1-dioxospiro[2,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-1'-yl)methanone is sourced from PubChem (CID 118740581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).