3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole

C92H67FN20O4 — CID 162064484

About 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole

3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 162064484) has the molecular formula C92H67FN20O4 and a molecular weight of 1535.68 g/mol. Its IUPAC name is 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole
• PubChem CID: 162064484
• Molecular Formula: C92H67FN20O4
• Molecular Weight: 1535.68 g/mol
• Exact Mass: 1534.56
• IUPAC Name: 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole
• SMILES: C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3nc(C(C)C)no3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3nc(C)no3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3nc(CC)no3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3nc(CC)no3)ncn1-2
• InChI: InChI=1S/C24H19N5O.C23H16FN5O.C23H17N5O.C22H15N5O/c1-4-16-10-11-19-18(12-16)21(17-8-6-5-7-9-17)25-13-20-22(26-14-29(19)20)24-27-23(15(2)3)28-30-24;1-3-14-9-10-18-16(11-14)21(15-7-5-6-8-17(15)24)25-12-19-22(26-13-29(18)19)23-27-20(4-2)28-30-23;1-3-15-10-11-18-17(12-15)21(16-8-6-5-7-9-16)24-13-19-22(25-14-28(18)19)23-26-20(4-2)27-29-23;1-3-15-9-10-18-17(11-15)20(16-7-5-4-6-8-16)23-12-19-21(24-13-27(18)19)22-25-14(2)26-28-22/h1,5-12,14-15H,13H2,2-3H3;1,5-11,13H,4,12H2,2H3;1,5-12,14H,4,13H2,2H3;1,4-11,13H,12H2,2H3
• InChIKey: ZAGUCYLSJUCNFL-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 276.40 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.68
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole?

The IUPAC name of 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole (CID 162064484) is 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole.

What is the SMILES notation for 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole?

The canonical SMILES for 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole is C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3nc(C(C)C)no3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3nc(C)no3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3nc(CC)no3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3nc(CC)no3)ncn1-2.

What is the InChIKey of 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole?

The InChIKey is ZAGUCYLSJUCNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O.C23H16FN5O.C23H17N5O.C22H15N5O/c1-4-16-10-11-19-18(12-16)21(17-8-6-5-7-9-17)25-13-20-22(26-14-29(19)20)24-27-23(15(2)3)28-30-24;1-3-14-9-10-18-16(11-14)21(15-7-5-6-8-17(15)24)25-12-19-22(26-13-29(18)19)23-27-20(4-2)28-30-23;1-3-15-10-11-18-17(12-15)21(16-8-6-5-7-9-16)24-13-19-22(25-14-28(18)19)23-26-20(4-2)27-29-23;1-3-15-9-10-18-17(11-15)20(16-7-5-4-6-8-16)23-12-19-21(24-13-27(18)19)22-25-14(2)26-28-22/h1,5-12,14-15H,13H2,2-3H3;1,5-11,13H,4,12H2,2H3;1,5-12,14H,4,13H2,2H3;1,4-11,13H,12H2,2H3.

What are the key properties of 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole?

3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 1535.68 g/mol, XLogP of 15.71, 11 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,2,4-oxadiazole;3-ethyl-5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-methyl-1,2,4-oxadiazole;5-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 162064484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).