5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C15H16N4O2S — CID 53368200

IUPAC5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(N2CCOCC2)nc2sc3c(=O)n(C)cnc3c12
InChIInChI=1S/C15H16N4O2S/c1-9-7-10(19-3-5-21-6-4-19)17-14-11(9)12-13(22-14)15(20)18(2)8-16-12/h7-8H,3-6H2,1-2H3
InChIKeyLUHIGKWBIYFADS-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.69
Rot. Bonds1

About 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 53368200) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID53368200
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(N2CCOCC2)nc2sc3c(=O)n(C)cnc3c12
InChIInChI=1S/C15H16N4O2S/c1-9-7-10(19-3-5-21-6-4-19)17-14-11(9)12-13(22-14)15(20)18(2)8-16-12/h7-8H,3-6H2,1-2H3
InChIKeyLUHIGKWBIYFADS-UHFFFAOYSA-N
XLogP1.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[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 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 53368200) is 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(N2CCOCC2)nc2sc3c(=O)n(C)cnc3c12.
What is the InChIKey of 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is LUHIGKWBIYFADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-9-7-10(19-3-5-21-6-4-19)17-14-11(9)12-13(22-14)15(20)18(2)8-16-12/h7-8H,3-6H2,1-2H3.
What are the key properties of 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 316.39 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dimethyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 53368200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).