3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione

C12H17N3O7 — CID 13466644

IUPAC3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione
SMILESO=C1OCCOCCOCCOCCOC(=O)c2nc1n[nH]2
InChIInChI=1S/C12H17N3O7/c16-11-9-13-10(15-14-9)12(17)22-8-6-20-4-2-18-1-3-19-5-7-21-11/h1-8H2,(H,13,14,15)
InChIKeyUBJOZYNQXUQYLQ-UHFFFAOYSA-N
MW315.28 g/mol
LogP-0.82
Rot. Bonds

About 3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione

3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione (PubChem CID 13466644) has the molecular formula C12H17N3O7 and a molecular weight of 315.28 g/mol. Its IUPAC name is 3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione.

Molecular Properties

Compound Name3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione
PubChem CID13466644
Molecular FormulaC12H17N3O7
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Name3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione
SMILESO=C1OCCOCCOCCOCCOC(=O)c2nc1n[nH]2
InChIInChI=1S/C12H17N3O7/c16-11-9-13-10(15-14-9)12(17)22-8-6-20-4-2-18-1-3-19-5-7-21-11/h1-8H2,(H,13,14,15)
InChIKeyUBJOZYNQXUQYLQ-UHFFFAOYSA-N
XLogP-0.82
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione?
The IUPAC name of 3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione (CID 13466644) is 3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione.
What is the SMILES notation for 3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione?
The canonical SMILES for 3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione is O=C1OCCOCCOCCOCCOC(=O)c2nc1n[nH]2.
What is the InChIKey of 3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione?
The InChIKey is UBJOZYNQXUQYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O7/c16-11-9-13-10(15-14-9)12(17)22-8-6-20-4-2-18-1-3-19-5-7-21-11/h1-8H2,(H,13,14,15).
What are the key properties of 3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione?
3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione has a molecular weight of 315.28 g/mol, XLogP of -0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15-pentaoxa-18,19,20-triazabicyclo[15.2.1]icosa-1(20),17-diene-2,16-dione is sourced from PubChem (CID 13466644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).