3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one

C22H12N4O2 — CID 159687905

IUPAC3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
SMILESO=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21
InChIInChI=1S/2C11H6N2O/c2*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10/h2*1-6H
InChIKeyMWANILMYXUZBRA-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.38
Rot. Bonds

About 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one

3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one (PubChem CID 159687905) has the molecular formula C22H12N4O2 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one.

Molecular Properties

Compound Name3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
PubChem CID159687905
Molecular FormulaC22H12N4O2
Molecular Weight364.36 g/mol
Exact Mass364.10
IUPAC Name3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
SMILESO=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21
InChIInChI=1S/2C11H6N2O/c2*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10/h2*1-6H
InChIKeyMWANILMYXUZBRA-UHFFFAOYSA-N
XLogP3.38
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The IUPAC name of 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one (CID 159687905) is 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one.
What is the SMILES notation for 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The canonical SMILES for 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one is O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.
What is the InChIKey of 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The InChIKey is MWANILMYXUZBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6N2O/c2*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10/h2*1-6H.
What are the key properties of 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one has a molecular weight of 364.36 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one is sourced from PubChem (CID 159687905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).