3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione

C14H13N3O2 — CID 87096349

IUPAC3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione
SMILESO=C1NCC(=O)N2CC3NC4C=CC=CC4=C3C=C12
InChIInChI=1S/C14H13N3O2/c18-13-6-15-14(19)12-5-9-8-3-1-2-4-10(8)16-11(9)7-17(12)13/h1-5,10-11,16H,6-7H2,(H,15,19)
InChIKeyVTKJONLXRSQSGR-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.39
Rot. Bonds

About 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione

3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione (PubChem CID 87096349) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione.

Molecular Properties

Compound Name3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione
PubChem CID87096349
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione
SMILESO=C1NCC(=O)N2CC3NC4C=CC=CC4=C3C=C12
InChIInChI=1S/C14H13N3O2/c18-13-6-15-14(19)12-5-9-8-3-1-2-4-10(8)16-11(9)7-17(12)13/h1-5,10-11,16H,6-7H2,(H,15,19)
InChIKeyVTKJONLXRSQSGR-UHFFFAOYSA-N
XLogP-0.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione?
The IUPAC name of 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione (CID 87096349) is 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione.
What is the SMILES notation for 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione?
The canonical SMILES for 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione is O=C1NCC(=O)N2CC3NC4C=CC=CC4=C3C=C12.
What is the InChIKey of 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione?
The InChIKey is VTKJONLXRSQSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c18-13-6-15-14(19)12-5-9-8-3-1-2-4-10(8)16-11(9)7-17(12)13/h1-5,10-11,16H,6-7H2,(H,15,19).
What are the key properties of 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione?
3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione has a molecular weight of 255.28 g/mol, XLogP of -0.39, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-8,10,12,14-tetraene-4,7-dione is sourced from PubChem (CID 87096349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).