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

C23H14FN3O — CID 134309467

IUPAC8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3ccco3)ncn1-2
InChIInChI=1S/C23H14FN3O/c1-2-15-9-10-19-17(12-15)22(16-6-3-4-7-18(16)24)25-13-20-23(26-14-27(19)20)21-8-5-11-28-21/h1,3-12,14H,13H2
InChIKeyKFFMZTKPYSQJFM-UHFFFAOYSA-N
MW367.38 g/mol
LogP4.60
Rot. Bonds2

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

8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309467) has the molecular formula C23H14FN3O and a molecular weight of 367.38 g/mol. Its IUPAC name is 8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID134309467
Molecular FormulaC23H14FN3O
Molecular Weight367.38 g/mol
Exact Mass367.11
IUPAC Name8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3ccco3)ncn1-2
InChIInChI=1S/C23H14FN3O/c1-2-15-9-10-19-17(12-15)22(16-6-3-4-7-18(16)24)25-13-20-23(26-14-27(19)20)21-8-5-11-28-21/h1,3-12,14H,13H2
InChIKeyKFFMZTKPYSQJFM-UHFFFAOYSA-N
XLogP4.60
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309467) is 8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine is C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3ccco3)ncn1-2.
What is the InChIKey of 8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is KFFMZTKPYSQJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O/c1-2-15-9-10-19-17(12-15)22(16-6-3-4-7-18(16)24)25-13-20-23(26-14-27(19)20)21-8-5-11-28-21/h1,3-12,14H,13H2.
What are the key properties of 8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine?
8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 367.38 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).