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

C29H20FN5O2 — CID 14851895

IUPAC2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
SMILESCCc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C29H20FN5O2/c1-2-25-32-33-26-17-31-27(21-11-5-6-12-23(21)30)22-16-18(13-14-24(22)35(25)26)8-7-15-34-28(36)19-9-3-4-10-20(19)29(34)37/h3-6,9-14,16H,2,15,17H2,1H3
InChIKeyCTRLDMFOIYQMMB-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.97
Rot. Bonds3

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

2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione (PubChem CID 14851895) has the molecular formula C29H20FN5O2 and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
PubChem CID14851895
Molecular FormulaC29H20FN5O2
Molecular Weight489.51 g/mol
Exact Mass489.16
IUPAC Name2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione
SMILESCCc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C29H20FN5O2/c1-2-25-32-33-26-17-31-27(21-11-5-6-12-23(21)30)22-16-18(13-14-24(22)35(25)26)8-7-15-34-28(36)19-9-3-4-10-20(19)29(34)37/h3-6,9-14,16H,2,15,17H2,1H3
InChIKeyCTRLDMFOIYQMMB-UHFFFAOYSA-N
XLogP3.97
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]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-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione (CID 14851895) is 2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione is CCc1nnc2n1-c1ccc(C#CCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione?
The InChIKey is CTRLDMFOIYQMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN5O2/c1-2-25-32-33-26-17-31-27(21-11-5-6-12-23(21)30)22-16-18(13-14-24(22)35(25)26)8-7-15-34-28(36)19-9-3-4-10-20(19)29(34)37/h3-6,9-14,16H,2,15,17H2,1H3.
What are the key properties of 2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione?
2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione has a molecular weight of 489.51 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-ethyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 14851895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).