ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C26H26FN3O2Si — CID 11503533

IUPACethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1F)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIInChI=1S/C26H26FN3O2Si/c1-6-32-26(31)24-25-17(2)29-23(19-9-7-8-10-21(19)27)20-15-18(13-14-33(3,4)5)11-12-22(20)30(25)16-28-24/h7-12,15-17H,6H2,1-5H3/t17-/m0/s1
InChIKeyACNNVHNBZDJVGD-KRWDZBQOSA-N
MW459.60 g/mol
LogP5.33
Rot. Bonds3

About ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 11503533) has the molecular formula C26H26FN3O2Si and a molecular weight of 459.60 g/mol. Its IUPAC name is ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID11503533
Molecular FormulaC26H26FN3O2Si
Molecular Weight459.60 g/mol
Exact Mass459.18
IUPAC Nameethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1F)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIInChI=1S/C26H26FN3O2Si/c1-6-32-26(31)24-25-17(2)29-23(19-9-7-8-10-21(19)27)20-15-18(13-14-33(3,4)5)11-12-22(20)30(25)16-28-24/h7-12,15-17H,6H2,1-5H3/t17-/m0/s1
InChIKeyACNNVHNBZDJVGD-KRWDZBQOSA-N
XLogP5.33
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-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 ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 11503533) is ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1F)c1cc(C#C[Si](C)(C)C)ccc1-2.
What is the InChIKey of ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is ACNNVHNBZDJVGD-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26FN3O2Si/c1-6-32-26(31)24-25-17(2)29-23(19-9-7-8-10-21(19)27)20-15-18(13-14-33(3,4)5)11-12-22(20)30(25)16-28-24/h7-12,15-17H,6H2,1-5H3/t17-/m0/s1.
What are the key properties of ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 459.60 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-(2-fluorophenyl)-4-methyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 11503533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).