5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

C112H72FIN22O7 — CID 159628868

About 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 159628868) has the molecular formula C112H72FIN22O7 and a molecular weight of 1983.86 g/mol. Its IUPAC name is 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
• PubChem CID: 159628868
• Molecular Formula: C112H72FIN22O7
• Molecular Weight: 1983.86 g/mol
• Exact Mass: 1982.50
• IUPAC Name: 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
• SMILES: C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](C)c1c(-c3cnco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(-c3cnco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1I)=NCc1c(-c3cnco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=NCc1c(-c3cnco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=N[C@H](C)c1c(-c3cnco3)ncn1-2
• InChI: InChI=1S/C23H15FN4O.C23H16N4O.C22H13IN4O.C22H13N5O3.C22H15N5O/c1-3-15-8-9-19-17(10-15)21(16-6-4-5-7-18(16)24)27-14(2)23-22(26-12-28(19)23)20-11-25-13-29-20;1-3-16-9-10-19-18(11-16)21(17-7-5-4-6-8-17)26-15(2)23-22(25-13-27(19)23)20-12-24-14-28-20;1-2-14-7-8-18-16(9-14)21(15-5-3-4-6-17(15)23)25-10-19-22(26-12-27(18)19)20-11-24-13-28-20;1-2-14-7-8-17-16(9-14)21(15-5-3-4-6-18(15)27(28)29)24-10-19-22(25-12-26(17)19)20-11-23-13-30-20;1-3-15-7-8-18-16(10-15)20(17-6-4-5-9-24-17)26-14(2)22-21(25-12-27(18)22)19-11-23-13-28-19/h1,4-14H,2H3;1,4-15H,2H3;1,3-9,11-13H,10H2;1,3-9,11-13H,10H2;1,4-14H,2H3/t14-;15-;;;14-/m11..1/s1
• InChIKey: MOVZCGXOOGGZMO-BWNBVKMVSA-N
• XLogP: 21.03
• TPSA: 337.08 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.86
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?

The IUPAC name of 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 159628868) is 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

What is the SMILES notation for 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?

The canonical SMILES for 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](C)c1c(-c3cnco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(-c3cnco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1I)=NCc1c(-c3cnco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=NCc1c(-c3cnco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=N[C@H](C)c1c(-c3cnco3)ncn1-2.

What is the InChIKey of 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?

The InChIKey is MOVZCGXOOGGZMO-BWNBVKMVSA-N. The full InChI is InChI=1S/C23H15FN4O.C23H16N4O.C22H13IN4O.C22H13N5O3.C22H15N5O/c1-3-15-8-9-19-17(10-15)21(16-6-4-5-7-18(16)24)27-14(2)23-22(26-12-28(19)23)20-11-25-13-29-20;1-3-16-9-10-19-18(11-16)21(17-7-5-4-6-8-17)26-15(2)23-22(25-13-27(19)23)20-12-24-14-28-20;1-2-14-7-8-18-16(9-14)21(15-5-3-4-6-17(15)23)25-10-19-22(26-12-27(18)19)20-11-24-13-28-20;1-2-14-7-8-17-16(9-14)21(15-5-3-4-6-18(15)27(28)29)24-10-19-22(25-12-26(17)19)20-11-23-13-30-20;1-3-15-7-8-18-16(10-15)20(17-6-4-5-9-24-17)26-14(2)22-21(25-12-27(18)22)19-11-23-13-28-19/h1,4-14H,2H3;1,4-15H,2H3;1,3-9,11-13H,10H2;1,3-9,11-13H,10H2;1,4-14H,2H3/t14-;15-;;;14-/m11..1/s1.

What are the key properties of 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?

5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 1983.86 g/mol, XLogP of 21.03, 11 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 159628868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).