3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione

C17H9N3O2 — CID 59366066

IUPAC3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione
SMILESO=c1[nH]c(=O)c2nc3c(cc2[nH]1)-c1cccc2cccc-3c12
InChIInChI=1S/C17H9N3O2/c21-16-15-12(18-17(22)20-16)7-11-9-5-1-3-8-4-2-6-10(13(8)9)14(11)19-15/h1-7H,(H2,18,20,21,22)
InChIKeyXHWKRNFFCCOLCV-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.41
Rot. Bonds

About 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione

3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione (PubChem CID 59366066) has the molecular formula C17H9N3O2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione.

Molecular Properties

Compound Name3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione
PubChem CID59366066
Molecular FormulaC17H9N3O2
Molecular Weight287.28 g/mol
Exact Mass287.07
IUPAC Name3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione
SMILESO=c1[nH]c(=O)c2nc3c(cc2[nH]1)-c1cccc2cccc-3c12
InChIInChI=1S/C17H9N3O2/c21-16-15-12(18-17(22)20-16)7-11-9-5-1-3-8-4-2-6-10(13(8)9)14(11)19-15/h1-7H,(H2,18,20,21,22)
InChIKeyXHWKRNFFCCOLCV-UHFFFAOYSA-N
XLogP2.41
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione?
The IUPAC name of 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione (CID 59366066) is 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione.
What is the SMILES notation for 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione?
The canonical SMILES for 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione is O=c1[nH]c(=O)c2nc3c(cc2[nH]1)-c1cccc2cccc-3c12.
What is the InChIKey of 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione?
The InChIKey is XHWKRNFFCCOLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3O2/c21-16-15-12(18-17(22)20-16)7-11-9-5-1-3-8-4-2-6-10(13(8)9)14(11)19-15/h1-7H,(H2,18,20,21,22).
What are the key properties of 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione?
3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione has a molecular weight of 287.28 g/mol, XLogP of 2.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),10,12,14,16(20),17-octaene-5,7-dione is sourced from PubChem (CID 59366066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).