(4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane

C113H80Br2ClFN18O5 — CID 159200133

About (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane

(4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane (PubChem CID 159200133) has the molecular formula C113H80Br2ClFN18O5 and a molecular weight of 1984.26 g/mol. Its IUPAC name is (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane.

Molecular Properties

• Compound Name: (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane
• PubChem CID: 159200133
• Molecular Formula: C113H80Br2ClFN18O5
• Molecular Weight: 1984.26 g/mol
• Exact Mass: 1980.46
• IUPAC Name: (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane
• SMILES: C.C#Cc1ccc2c(c1)C(c1ccccc1Cl)=N[C@H](C)c1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=N[C@H](C)c1c(-c3ccco3)ncn1-2.C[C@H]1N=C(c2ccccc2F)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21
• InChI: InChI=1S/C24H16ClN3O.C23H16N4O.C22H15BrFN3O.C22H14N4O.C21H15BrN4O.CH4/c1-3-16-10-11-20-18(13-16)22(17-7-4-5-8-19(17)25)27-15(2)24-23(26-14-28(20)24)21-9-6-12-29-21;1-3-16-9-10-19-17(13-16)21(18-7-4-5-11-24-18)26-15(2)23-22(25-14-27(19)23)20-8-6-12-28-20;1-13-22-21(19-7-4-10-28-19)25-12-27(22)18-9-8-14(23)11-16(18)20(26-13)15-5-2-3-6-17(15)24;1-2-15-8-9-18-16(12-15)21(17-6-3-4-10-23-17)24-13-19-22(25-14-26(18)19)20-7-5-11-27-20;1-13-21-20(18-6-4-10-27-18)24-12-26(21)17-8-7-14(22)11-15(17)19(25-13)16-5-2-3-9-23-16;/h1,4-15H,2H3;1,4-15H,2H3;2-13H,1H3;1,3-12,14H,13H2;2-13H,1H3;1H4/t2*15-;13-;;13-;/m111.1./s1
• InChIKey: KPEJDSAHDJIQQR-MCBVZKPGSA-N
• XLogP: 25.74
• TPSA: 255.27 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1984.26
LogP ≤ 5	25.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane?

The IUPAC name of (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane (CID 159200133) is (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane.

What is the SMILES notation for (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane?

The canonical SMILES for (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane is C.C#Cc1ccc2c(c1)C(c1ccccc1Cl)=N[C@H](C)c1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=N[C@H](C)c1c(-c3ccco3)ncn1-2.C[C@H]1N=C(c2ccccc2F)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.

What is the InChIKey of (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane?

The InChIKey is KPEJDSAHDJIQQR-MCBVZKPGSA-N. The full InChI is InChI=1S/C24H16ClN3O.C23H16N4O.C22H15BrFN3O.C22H14N4O.C21H15BrN4O.CH4/c1-3-16-10-11-20-18(13-16)22(17-7-4-5-8-19(17)25)27-15(2)24-23(26-14-28(20)24)21-9-6-12-29-21;1-3-16-9-10-19-17(13-16)21(18-7-4-5-11-24-18)26-15(2)23-22(25-14-27(19)23)20-8-6-12-28-20;1-13-22-21(19-7-4-10-28-19)25-12-27(22)18-9-8-14(23)11-16(18)20(26-13)15-5-2-3-6-17(15)24;1-2-15-8-9-18-16(12-15)21(17-6-3-4-10-23-17)24-13-19-22(25-14-26(18)19)20-7-5-11-27-20;1-13-21-20(18-6-4-10-27-18)24-12-26(21)17-8-7-14(22)11-15(17)19(25-13)16-5-2-3-9-23-16;/h1,4-15H,2H3;1,4-15H,2H3;2-13H,1H3;1,3-12,14H,13H2;2-13H,1H3;1H4/t2*15-;13-;;13-;/m111.1./s1.

What are the key properties of (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane?

(4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane has a molecular weight of 1984.26 g/mol, XLogP of 25.74, 10 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine;methane is sourced from PubChem (CID 159200133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).