12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C13H18N4O2S — CID 3260713

IUPAC12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC1(C)Cc2c(sc3nc(NN)n(C)c(=O)c23)CO1
InChIInChI=1S/C13H18N4O2S/c1-4-13(2)5-7-8(6-19-13)20-10-9(7)11(18)17(3)12(15-10)16-14/h4-6,14H2,1-3H3,(H,15,16)
InChIKeyOUGNNNKXMALOAU-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.52
Rot. Bonds2

About 12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 3260713) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID3260713
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC1(C)Cc2c(sc3nc(NN)n(C)c(=O)c23)CO1
InChIInChI=1S/C13H18N4O2S/c1-4-13(2)5-7-8(6-19-13)20-10-9(7)11(18)17(3)12(15-10)16-14/h4-6,14H2,1-3H3,(H,15,16)
InChIKeyOUGNNNKXMALOAU-UHFFFAOYSA-N
XLogP1.52
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 3260713) is 12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC1(C)Cc2c(sc3nc(NN)n(C)c(=O)c23)CO1.
What is the InChIKey of 12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is OUGNNNKXMALOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-4-13(2)5-7-8(6-19-13)20-10-9(7)11(18)17(3)12(15-10)16-14/h4-6,14H2,1-3H3,(H,15,16).
What are the key properties of 12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 294.38 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-5-hydrazinyl-4,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 3260713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).