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

C26H27N3O2Si — CID 68526010

IUPACethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1C(C)N=C(c1ccccc1)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIInChI=1S/C26H27N3O2Si/c1-6-31-26(30)24-25-18(2)28-23(20-10-8-7-9-11-20)21-16-19(14-15-32(3,4)5)12-13-22(21)29(25)17-27-24/h7-13,16-18H,6H2,1-5H3
InChIKeyXIXMQLZIYWJAET-UHFFFAOYSA-N
MW441.61 g/mol
LogP5.19
Rot. Bonds3

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

ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 68526010) has the molecular formula C26H27N3O2Si and a molecular weight of 441.61 g/mol. Its IUPAC name is ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID68526010
Molecular FormulaC26H27N3O2Si
Molecular Weight441.61 g/mol
Exact Mass441.19
IUPAC Nameethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1C(C)N=C(c1ccccc1)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIInChI=1S/C26H27N3O2Si/c1-6-31-26(30)24-25-18(2)28-23(20-10-8-7-9-11-20)21-16-19(14-15-32(3,4)5)12-13-22(21)29(25)17-27-24/h7-13,16-18H,6H2,1-5H3
InChIKeyXIXMQLZIYWJAET-UHFFFAOYSA-N
XLogP5.19
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.19
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 68526010) is ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1C(C)N=C(c1ccccc1)c1cc(C#C[Si](C)(C)C)ccc1-2.
What is the InChIKey of ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is XIXMQLZIYWJAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2Si/c1-6-31-26(30)24-25-18(2)28-23(20-10-8-7-9-11-20)21-16-19(14-15-32(3,4)5)12-13-22(21)29(25)17-27-24/h7-13,16-18H,6H2,1-5H3.
What are the key properties of ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 441.61 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 68526010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).