4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C20H13N3O5 — CID 169328750

IUPAC4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc3c(c1)COc1ccccc1O3)C(=O)NC2=O
InChIInChI=1S/C20H13N3O5/c21-18-17-12(19(25)22-20(17)26)8-16(24)23(18)11-5-6-13-10(7-11)9-27-14-3-1-2-4-15(14)28-13/h1-8H,9,21H2,(H,22,25,26)
InChIKeyWFHCJTHTBGHQQQ-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.99
Rot. Bonds1

About 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328750) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328750
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC Name4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc3c(c1)COc1ccccc1O3)C(=O)NC2=O
InChIInChI=1S/C20H13N3O5/c21-18-17-12(19(25)22-20(17)26)8-16(24)23(18)11-5-6-13-10(7-11)9-27-14-3-1-2-4-15(14)28-13/h1-8H,9,21H2,(H,22,25,26)
InChIKeyWFHCJTHTBGHQQQ-UHFFFAOYSA-N
XLogP1.99
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione 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 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328750) is 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc3c(c1)COc1ccccc1O3)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is WFHCJTHTBGHQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5/c21-18-17-12(19(25)22-20(17)26)8-16(24)23(18)11-5-6-13-10(7-11)9-27-14-3-1-2-4-15(14)28-13/h1-8H,9,21H2,(H,22,25,26).
What are the key properties of 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 375.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).