2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C22H14F3N3O2 — CID 21065277

IUPAC2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2
InChIInChI=1S/C22H14F3N3O2/c1-2-14-8-9-17-16(10-14)19(15-6-4-3-5-7-15)26-11-18-20(27-13-28(17)18)21(29)30-12-22(23,24)25/h1,3-10,13H,11-12H2
InChIKeyJETOHYBAXFEENY-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.92
Rot. Bonds3

About 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 21065277) has the molecular formula C22H14F3N3O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID21065277
Molecular FormulaC22H14F3N3O2
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2
InChIInChI=1S/C22H14F3N3O2/c1-2-14-8-9-17-16(10-14)19(15-6-4-3-5-7-15)26-11-18-20(27-13-28(17)18)21(29)30-12-22(23,24)25/h1,3-10,13H,11-12H2
InChIKeyJETOHYBAXFEENY-UHFFFAOYSA-N
XLogP3.92
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate 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 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 21065277) is 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2.
What is the InChIKey of 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is JETOHYBAXFEENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2/c1-2-14-8-9-17-16(10-14)19(15-6-4-3-5-7-15)26-11-18-20(27-13-28(17)18)21(29)30-12-22(23,24)25/h1,3-10,13H,11-12H2.
What are the key properties of 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 409.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 21065277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).