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

C47H44N8O4Si — CID 162132386

IUPACethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=N[C@@H](C)c1c(C(=O)OCC)ncn1-2.CCOC(=O)c1ncn2c1[C@H](C)N=C(c1ccccn1)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIInChI=1S/C25H26N4O2Si.C22H18N4O2/c1-6-31-25(30)23-24-17(2)28-22(20-9-7-8-13-26-20)19-15-18(12-14-32(3,4)5)10-11-21(19)29(24)16-27-23;1-4-15-9-10-18-16(12-15)19(17-8-6-7-11-23-17)25-14(3)21-20(22(27)28-5-2)24-13-26(18)21/h7-11,13,15-17H,6H2,1-5H3;1,6-14H,5H2,2-3H3/t17-;14-/m00/s1
InChIKeyZIVGZMJEOKADDU-RHJCVVSCSA-N
MW813.01 g/mol
LogP7.92
Rot. Bonds6

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

ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 162132386) has the molecular formula C47H44N8O4Si and a molecular weight of 813.01 g/mol. Its IUPAC name is ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID162132386
Molecular FormulaC47H44N8O4Si
Molecular Weight813.01 g/mol
Exact Mass812.33
IUPAC Nameethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=N[C@@H](C)c1c(C(=O)OCC)ncn1-2.CCOC(=O)c1ncn2c1[C@H](C)N=C(c1ccccn1)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIInChI=1S/C25H26N4O2Si.C22H18N4O2/c1-6-31-25(30)23-24-17(2)28-22(20-9-7-8-13-26-20)19-15-18(12-14-32(3,4)5)10-11-21(19)29(24)16-27-23;1-4-15-9-10-18-16(12-15)19(17-8-6-7-11-23-17)25-14(3)21-20(22(27)28-5-2)24-13-26(18)21/h7-11,13,15-17H,6H2,1-5H3;1,6-14H,5H2,2-3H3/t17-;14-/m00/s1
InChIKeyZIVGZMJEOKADDU-RHJCVVSCSA-N
XLogP7.92
TPSA138.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 162132386) is ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(c1ccccn1)=N[C@@H](C)c1c(C(=O)OCC)ncn1-2.CCOC(=O)c1ncn2c1[C@H](C)N=C(c1ccccn1)c1cc(C#C[Si](C)(C)C)ccc1-2.
What is the InChIKey of ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is ZIVGZMJEOKADDU-RHJCVVSCSA-N. The full InChI is InChI=1S/C25H26N4O2Si.C22H18N4O2/c1-6-31-25(30)23-24-17(2)28-22(20-9-7-8-13-26-20)19-15-18(12-14-32(3,4)5)10-11-21(19)29(24)16-27-23;1-4-15-9-10-18-16(12-15)19(17-8-6-7-11-23-17)25-14(3)21-20(22(27)28-5-2)24-13-26(18)21/h7-11,13,15-17H,6H2,1-5H3;1,6-14H,5H2,2-3H3/t17-;14-/m00/s1.
What are the key properties of ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 813.01 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 162132386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).