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

C24H24N4O2Si — CID 21065285

IUPACethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccccn1)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIInChI=1S/C24H24N4O2Si/c1-5-30-24(29)23-21-15-26-22(19-8-6-7-12-25-19)18-14-17(11-13-31(2,3)4)9-10-20(18)28(21)16-27-23/h6-10,12,14,16H,5,15H2,1-4H3
InChIKeyNBYOEENAPCLQAX-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.02
Rot. Bonds3

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

ethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 21065285) has the molecular formula C24H24N4O2Si and a molecular weight of 428.57 g/mol. Its IUPAC name is ethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID21065285
Molecular FormulaC24H24N4O2Si
Molecular Weight428.57 g/mol
Exact Mass428.17
IUPAC Nameethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccccn1)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIInChI=1S/C24H24N4O2Si/c1-5-30-24(29)23-21-15-26-22(19-8-6-7-12-25-19)18-14-17(11-13-31(2,3)4)9-10-20(18)28(21)16-27-23/h6-10,12,14,16H,5,15H2,1-4H3
InChIKeyNBYOEENAPCLQAX-UHFFFAOYSA-N
XLogP4.02
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 21065285) is ethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN=C(c1ccccn1)c1cc(C#C[Si](C)(C)C)ccc1-2.
What is the InChIKey of ethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is NBYOEENAPCLQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2Si/c1-5-30-24(29)23-21-15-26-22(19-8-6-7-12-25-19)18-14-17(11-13-31(2,3)4)9-10-20(18)28(21)16-27-23/h6-10,12,14,16H,5,15H2,1-4H3.
What are the key properties of ethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 21065285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).