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

C26H25N5OSi — CID 21065282

IUPAC2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane
SMILESCCc1noc(-c2ncn3c2CN=C(c2ccccc2)c2cc(C#C[Si](C)(C)C)ccc2-3)n1
InChIInChI=1S/C26H25N5OSi/c1-5-23-29-26(32-30-23)25-22-16-27-24(19-9-7-6-8-10-19)20-15-18(13-14-33(2,3)4)11-12-21(20)31(22)17-28-25/h6-12,15,17H,5,16H2,1-4H3
InChIKeyPAKYWKDENDIXLW-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.06
Rot. Bonds3

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

2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane (PubChem CID 21065282) has the molecular formula C26H25N5OSi and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane
PubChem CID21065282
Molecular FormulaC26H25N5OSi
Molecular Weight451.61 g/mol
Exact Mass451.18
IUPAC Name2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane
SMILESCCc1noc(-c2ncn3c2CN=C(c2ccccc2)c2cc(C#C[Si](C)(C)C)ccc2-3)n1
InChIInChI=1S/C26H25N5OSi/c1-5-23-29-26(32-30-23)25-22-16-27-24(19-9-7-6-8-10-19)20-15-18(13-14-33(2,3)4)11-12-21(20)31(22)17-28-25/h6-12,15,17H,5,16H2,1-4H3
InChIKeyPAKYWKDENDIXLW-UHFFFAOYSA-N
XLogP5.06
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.06
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 2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane (CID 21065282) is 2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane is CCc1noc(-c2ncn3c2CN=C(c2ccccc2)c2cc(C#C[Si](C)(C)C)ccc2-3)n1.
What is the InChIKey of 2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane?
The InChIKey is PAKYWKDENDIXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OSi/c1-5-23-29-26(32-30-23)25-22-16-27-24(19-9-7-6-8-10-19)20-15-18(13-14-33(2,3)4)11-12-21(20)31(22)17-28-25/h6-12,15,17H,5,16H2,1-4H3.
What are the key properties of 2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane?
2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane has a molecular weight of 451.61 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 21065282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).