4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C12H10N2O2S — CID 682263

IUPAC4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)oc(C)nc12
InChIInChI=1S/C12H10N2O2S/c1-5-4-6(2)13-11-8(5)9-10(17-11)12(15)16-7(3)14-9/h4H,1-3H3
InChIKeyITXCIMMWLIRURE-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.72
Rot. Bonds

About 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 682263) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID682263
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)oc(C)nc12
InChIInChI=1S/C12H10N2O2S/c1-5-4-6(2)13-11-8(5)9-10(17-11)12(15)16-7(3)14-9/h4H,1-3H3
InChIKeyITXCIMMWLIRURE-UHFFFAOYSA-N
XLogP2.72
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 682263) is 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)oc(C)nc12.
What is the InChIKey of 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is ITXCIMMWLIRURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-5-4-6(2)13-11-8(5)9-10(17-11)12(15)16-7(3)14-9/h4H,1-3H3.
What are the key properties of 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 246.29 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 682263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).