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

C22H13F4N3O2 — CID 21065278

IUPAC2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2
InChIInChI=1S/C22H13F4N3O2/c1-2-13-7-8-17-15(9-13)19(14-5-3-4-6-16(14)23)27-10-18-20(28-12-29(17)18)21(30)31-11-22(24,25)26/h1,3-9,12H,10-11H2
InChIKeyKCDQTQWGDLRJLQ-UHFFFAOYSA-N
MW427.36 g/mol
LogP4.06
Rot. Bonds3

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

2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 21065278) has the molecular formula C22H13F4N3O2 and a molecular weight of 427.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID21065278
Molecular FormulaC22H13F4N3O2
Molecular Weight427.36 g/mol
Exact Mass427.09
IUPAC Name2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2
InChIInChI=1S/C22H13F4N3O2/c1-2-13-7-8-17-15(9-13)19(14-5-3-4-6-16(14)23)27-10-18-20(28-12-29(17)18)21(30)31-11-22(24,25)26/h1,3-9,12H,10-11H2
InChIKeyKCDQTQWGDLRJLQ-UHFFFAOYSA-N
XLogP4.06
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 21065278) is 2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCC(F)(F)F)ncn1-2.
What is the InChIKey of 2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is KCDQTQWGDLRJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N3O2/c1-2-13-7-8-17-15(9-13)19(14-5-3-4-6-16(14)23)27-10-18-20(28-12-29(17)18)21(30)31-11-22(24,25)26/h1,3-9,12H,10-11H2.
What are the key properties of 2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 427.36 g/mol, XLogP of 4.06, 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-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 21065278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).