8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione

C13H7N3O3 — CID 177412828

IUPAC8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione
SMILESO=c1[nH][nH]c2nc3c(cc12)c(=O)oc1ccccc13
InChIInChI=1S/C13H7N3O3/c17-12-8-5-7-10(14-11(8)15-16-12)6-3-1-2-4-9(6)19-13(7)18/h1-5H,(H2,14,15,16,17)
InChIKeyRJHNGFHPPNNMPB-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.51
Rot. Bonds

About 8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione

8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione (PubChem CID 177412828) has the molecular formula C13H7N3O3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione.

Molecular Properties

Compound Name8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione
PubChem CID177412828
Molecular FormulaC13H7N3O3
Molecular Weight253.22 g/mol
Exact Mass253.05
IUPAC Name8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione
SMILESO=c1[nH][nH]c2nc3c(cc12)c(=O)oc1ccccc13
InChIInChI=1S/C13H7N3O3/c17-12-8-5-7-10(14-11(8)15-16-12)6-3-1-2-4-9(6)19-13(7)18/h1-5H,(H2,14,15,16,17)
InChIKeyRJHNGFHPPNNMPB-UHFFFAOYSA-N
XLogP1.51
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione 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-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione?
The IUPAC name of 8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione (CID 177412828) is 8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione.
What is the SMILES notation for 8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione?
The canonical SMILES for 8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione is O=c1[nH][nH]c2nc3c(cc12)c(=O)oc1ccccc13.
What is the InChIKey of 8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione?
The InChIKey is RJHNGFHPPNNMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O3/c17-12-8-5-7-10(14-11(8)15-16-12)6-3-1-2-4-9(6)19-13(7)18/h1-5H,(H2,14,15,16,17).
What are the key properties of 8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione?
8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione has a molecular weight of 253.22 g/mol, XLogP of 1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-9,13-dione is sourced from PubChem (CID 177412828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).