3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione

C14H7N3O2 — CID 22646509

IUPAC3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione
SMILESO=c1cnc2c(=O)c3ccc[nH]c3c3nccc1c23
InChIInChI=1S/C14H7N3O2/c18-9-6-17-13-10-7(9)3-5-16-12(10)11-8(14(13)19)2-1-4-15-11/h1-6,15H
InChIKeyWANVKRFMXLWYDH-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.42
Rot. Bonds

About 3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione

3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione (PubChem CID 22646509) has the molecular formula C14H7N3O2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione.

Molecular Properties

Compound Name3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione
PubChem CID22646509
Molecular FormulaC14H7N3O2
Molecular Weight249.23 g/mol
Exact Mass249.05
IUPAC Name3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione
SMILESO=c1cnc2c(=O)c3ccc[nH]c3c3nccc1c23
InChIInChI=1S/C14H7N3O2/c18-9-6-17-13-10-7(9)3-5-16-12(10)11-8(14(13)19)2-1-4-15-11/h1-6,15H
InChIKeyWANVKRFMXLWYDH-UHFFFAOYSA-N
XLogP1.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione?
The IUPAC name of 3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione (CID 22646509) is 3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione.
What is the SMILES notation for 3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione?
The canonical SMILES for 3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione is O=c1cnc2c(=O)c3ccc[nH]c3c3nccc1c23.
What is the InChIKey of 3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione?
The InChIKey is WANVKRFMXLWYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O2/c18-9-6-17-13-10-7(9)3-5-16-12(10)11-8(14(13)19)2-1-4-15-11/h1-6,15H.
What are the key properties of 3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione?
3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione has a molecular weight of 249.23 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,9(17),10,13,15-heptaene-8,12-dione is sourced from PubChem (CID 22646509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).