8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C9H5N3O — CID 155155977

IUPAC8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc2c(cn1)oc1cncnc12
InChIInChI=1S/C9H5N3O/c1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9/h1-5H
InChIKeyVQNGMRQAHQVYFK-UHFFFAOYSA-N
MW171.16 g/mol
LogP1.77
Rot. Bonds

About 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 155155977) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID155155977
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc2c(cn1)oc1cncnc12
InChIInChI=1S/C9H5N3O/c1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9/h1-5H
InChIKeyVQNGMRQAHQVYFK-UHFFFAOYSA-N
XLogP1.77
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 155155977) is 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1cc2c(cn1)oc1cncnc12.
What is the InChIKey of 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is VQNGMRQAHQVYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9/h1-5H.
What are the key properties of 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 171.16 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 155155977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).