oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

C18H22N2O5S — CID 24518697

IUPACoxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESO=C(OCC1CCCO1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C18H22N2O5S/c21-18(25-12-14-5-4-10-24-14)13-7-8-15-16(11-13)26(22,23)19-17-6-2-1-3-9-20(15)17/h7-8,11,14H,1-6,9-10,12H2
InChIKeyFJLWRYFWPJUVCC-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.50
Rot. Bonds3

About oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (PubChem CID 24518697) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
PubChem CID24518697
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameoxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESO=C(OCC1CCCO1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C18H22N2O5S/c21-18(25-12-14-5-4-10-24-14)13-7-8-15-16(11-13)26(22,23)19-17-6-2-1-3-9-20(15)17/h7-8,11,14H,1-6,9-10,12H2
InChIKeyFJLWRYFWPJUVCC-UHFFFAOYSA-N
XLogP2.50
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 40795600
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 98407824
N-[(2R)-butan-2-yl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354584
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
N-(1,3-benzodioxol-5-yl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 18777752
5,5-dioxo-N-(1,3-thiazol-2-yl)-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 8762678
oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 42915424
oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857
oxolan-2-ylmethyl pyridine-4-carboxylate
CID 533036
oxolan-2-ylmethyl 2-chloropyridine-4-carboxylate
CID 60704497
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
CID 39902965

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (CID 24518697) is oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is O=C(OCC1CCCO1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12.
What is the InChIKey of oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The InChIKey is FJLWRYFWPJUVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c21-18(25-12-14-5-4-10-24-14)13-7-8-15-16(11-13)26(22,23)19-17-6-2-1-3-9-20(15)17/h7-8,11,14H,1-6,9-10,12H2.
What are the key properties of oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is sourced from PubChem (CID 24518697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).