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

C26H22FN3OSi — CID 159173887

IUPAC2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3ccco3)ncn1-2
InChIInChI=1S/C26H22FN3OSi/c1-32(2,3)14-12-18-10-11-22-20(15-18)25(19-7-4-5-8-21(19)27)28-16-23-26(29-17-30(22)23)24-9-6-13-31-24/h4-11,13,15,17H,16H2,1-3H3
InChIKeyOBELFKINPXUTNM-UHFFFAOYSA-N
MW439.57 g/mol
LogP5.85
Rot. Bonds2

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

2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane (PubChem CID 159173887) has the molecular formula C26H22FN3OSi and a molecular weight of 439.57 g/mol. Its IUPAC name is 2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane
PubChem CID159173887
Molecular FormulaC26H22FN3OSi
Molecular Weight439.57 g/mol
Exact Mass439.15
IUPAC Name2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3ccco3)ncn1-2
InChIInChI=1S/C26H22FN3OSi/c1-32(2,3)14-12-18-10-11-22-20(15-18)25(19-7-4-5-8-21(19)27)28-16-23-26(29-17-30(22)23)24-9-6-13-31-24/h4-11,13,15,17H,16H2,1-3H3
InChIKeyOBELFKINPXUTNM-UHFFFAOYSA-N
XLogP5.85
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane (CID 159173887) is 2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane is C[Si](C)(C)C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3ccco3)ncn1-2.
What is the InChIKey of 2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane?
The InChIKey is OBELFKINPXUTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3OSi/c1-32(2,3)14-12-18-10-11-22-20(15-18)25(19-7-4-5-8-21(19)27)28-16-23-26(29-17-30(22)23)24-9-6-13-31-24/h4-11,13,15,17H,16H2,1-3H3.
What are the key properties of 2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane?
2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane has a molecular weight of 439.57 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 159173887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).