2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione

C25H17ClN6O2 — CID 21494838

IUPAC2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=NC2
InChIInChI=1S/C25H17ClN6O2/c26-15-8-9-20-18(13-15)23(19-7-3-4-11-27-19)28-14-22-30-29-21(32(20)22)10-12-31-24(33)16-5-1-2-6-17(16)25(31)34/h1-9,11,13H,10,12,14H2
InChIKeyDONLXSDFOCHZLM-UHFFFAOYSA-N
MW468.90 g/mol
LogP3.51
Rot. Bonds4

About 2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione

2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 21494838) has the molecular formula C25H17ClN6O2 and a molecular weight of 468.90 g/mol. Its IUPAC name is 2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione
PubChem CID21494838
Molecular FormulaC25H17ClN6O2
Molecular Weight468.90 g/mol
Exact Mass468.11
IUPAC Name2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=NC2
InChIInChI=1S/C25H17ClN6O2/c26-15-8-9-20-18(13-15)23(19-7-3-4-11-27-19)28-14-22-30-29-21(32(20)22)10-12-31-24(33)16-5-1-2-6-17(16)25(31)34/h1-9,11,13H,10,12,14H2
InChIKeyDONLXSDFOCHZLM-UHFFFAOYSA-N
XLogP3.51
TPSA93.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-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-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione (CID 21494838) is 2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=NC2.
What is the InChIKey of 2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is DONLXSDFOCHZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN6O2/c26-15-8-9-20-18(13-15)23(19-7-3-4-11-27-19)28-14-22-30-29-21(32(20)22)10-12-31-24(33)16-5-1-2-6-17(16)25(31)34/h1-9,11,13H,10,12,14H2.
What are the key properties of 2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 468.90 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 21494838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).