2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione

C17H13N3O3 — CID 90724626

IUPAC2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione
SMILESO=C1C=CC=CC=CC=NN=NOc2ccccc2C(=O)C=C1
InChIInChI=1S/C17H13N3O3/c21-14-8-4-2-1-3-7-13-18-19-20-23-17-10-6-5-9-15(17)16(22)12-11-14/h1-13H
InChIKeyYSJDGERCHPZYON-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.41
Rot. Bonds

About 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione

2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione (PubChem CID 90724626) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione.

Molecular Properties

Compound Name2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione
PubChem CID90724626
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione
SMILESO=C1C=CC=CC=CC=NN=NOc2ccccc2C(=O)C=C1
InChIInChI=1S/C17H13N3O3/c21-14-8-4-2-1-3-7-13-18-19-20-23-17-10-6-5-9-15(17)16(22)12-11-14/h1-13H
InChIKeyYSJDGERCHPZYON-UHFFFAOYSA-N
XLogP3.41
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione?
The IUPAC name of 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione (CID 90724626) is 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione.
What is the SMILES notation for 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione?
The canonical SMILES for 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione is O=C1C=CC=CC=CC=NN=NOc2ccccc2C(=O)C=C1.
What is the InChIKey of 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione?
The InChIKey is YSJDGERCHPZYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-14-8-4-2-1-3-7-13-18-19-20-23-17-10-6-5-9-15(17)16(22)12-11-14/h1-13H.
What are the key properties of 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione?
2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione has a molecular weight of 307.31 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3,4,5-triazabicyclo[15.4.0]henicosa-1(21),3,5,7,9,11,14,17,19-nonaene-13,16-dione is sourced from PubChem (CID 90724626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).