2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

C14H22N2O4S — CID 79918557

IUPAC2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESCC1(N2CCC(=O)N3CCCCC3C2=O)CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O4S/c1-14(6-9-21(19,20)10-14)16-8-5-12(17)15-7-3-2-4-11(15)13(16)18/h11H,2-10H2,1H3
InChIKeyGUFMNTOUTABXDA-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.18
Rot. Bonds1

About 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79918557) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79918557
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESCC1(N2CCC(=O)N3CCCCC3C2=O)CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O4S/c1-14(6-9-21(19,20)10-14)16-8-5-12(17)15-7-3-2-4-11(15)13(16)18/h11H,2-10H2,1H3
InChIKeyGUFMNTOUTABXDA-UHFFFAOYSA-N
XLogP0.18
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione with MolForge

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Related Compounds

1-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-2,4-dione
CID 79515274
2-(1-methylcyclopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944728
2-cyclohexyl-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79931975
3,3-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
CID 64967860
1-(3-methyl-1,1-dioxothiolan-3-yl)pyrrolidine-2,4-dione
CID 79516428
2-(2,2-dimethyloxan-4-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 83036096
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
2-(2-methylbut-3-yn-2-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79931754
3-ethyl-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-diazepane-2,5-dione
CID 64967685
2-(2-ethylcyclohexyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944625
1-(2-oxocyclohexyl)azetidin-2-one
CID 22079671
2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 80731030

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (CID 79918557) is 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is CC1(N2CCC(=O)N3CCCCC3C2=O)CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is GUFMNTOUTABXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-14(6-9-21(19,20)10-14)16-8-5-12(17)15-7-3-2-4-11(15)13(16)18/h11H,2-10H2,1H3.
What are the key properties of 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 314.41 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxothiolan-3-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79918557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).