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COCONUT Compound
1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one
CNP0107435.0 · C14H10N2O · View on COCONUT ↗
2D Structure
Identifiers
| Name | 1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-2-one |
|---|---|
| IUPAC Name | 1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8,10,12,14-hexaen-2-one |
| COCONUT ID | CNP0107435.0 |
| InChIKey | KXBQYMQMSNZAKO-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H10N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-4,7-8H,5-6H2 |
| SMILES | O=C1CCC2=C3C(=CC=N2)C2=CC=CC=C2N13 |
Properties
| Molecular Formula | C14H10N2O |
|---|---|
| Molecular Weight | 222.25 |
| Exact Mass | 222.07931 |
| Log P (ALogP) | 2.78 |
| TPSA | 34.89 |
| H-Bond Donors / Acceptors | 0 / 3 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.59 |
| NP-likeness | -0.32 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| NP Superclass | Tryptophan alkaloids |
| NP Class | Carboline alkaloids |
| Chemical Superclass | Alkaloids and derivatives |
| Chemical Class | Indolonaphthyridine alkaloids |
| Chemical Subclass | Indolonaphthyridine alkaloids |
Reported in GR-MAPs Plants
| Vitex negundo | as “Vitex negundo” in COCONUT |
|---|
References (1)
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.