7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one

C12H13N3O — CID 177310133

IUPAC7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one
SMILESCc1c2c(c3nccc(=O)n3c1C)CNC2
InChIInChI=1S/C12H13N3O/c1-7-8(2)15-11(16)3-4-14-12(15)10-6-13-5-9(7)10/h3-4,13H,5-6H2,1-2H3
InChIKeyVSQZRWOHKPKQMI-UHFFFAOYSA-N
MW215.26 g/mol
LogP0.91
Rot. Bonds

About 7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one

7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one (PubChem CID 177310133) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one.

Molecular Properties

Compound Name7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one
PubChem CID177310133
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one
SMILESCc1c2c(c3nccc(=O)n3c1C)CNC2
InChIInChI=1S/C12H13N3O/c1-7-8(2)15-11(16)3-4-14-12(15)10-6-13-5-9(7)10/h3-4,13H,5-6H2,1-2H3
InChIKeyVSQZRWOHKPKQMI-UHFFFAOYSA-N
XLogP0.91
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one?
The IUPAC name of 7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one (CID 177310133) is 7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one.
What is the SMILES notation for 7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one?
The canonical SMILES for 7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one is Cc1c2c(c3nccc(=O)n3c1C)CNC2.
What is the InChIKey of 7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one?
The InChIKey is VSQZRWOHKPKQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-7-8(2)15-11(16)3-4-14-12(15)10-6-13-5-9(7)10/h3-4,13H,5-6H2,1-2H3.
What are the key properties of 7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one?
7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one has a molecular weight of 215.26 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),7,11-tetraen-10-one is sourced from PubChem (CID 177310133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).