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

C117H77FIN17O7 — CID 160659756

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

(4R)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-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-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 160659756) has the molecular formula C117H77FIN17O7 and a molecular weight of 1978.92 g/mol. Its IUPAC name is (4R)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-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-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: (4R)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-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-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
• PubChem CID: 160659756
• Molecular Formula: C117H77FIN17O7
• Molecular Weight: 1978.92 g/mol
• Exact Mass: 1977.52
• IUPAC Name: (4R)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-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-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
• SMILES: C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](C)c1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1I)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=N[C@H](C)c1c(-c3ccco3)ncn1-2
• InChI: InChI=1S/C24H16FN3O.C24H17N3O.C23H14IN3O.C23H14N4O3.C23H16N4O/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;1-3-17-11-12-20-19(14-17)22(18-8-5-4-6-9-18)26-16(2)24-23(25-15-27(20)24)21-10-7-13-28-21;1-2-15-9-10-19-17(12-15)22(16-6-3-4-7-18(16)24)25-13-20-23(26-14-27(19)20)21-8-5-11-28-21;1-2-15-9-10-18-17(12-15)22(16-6-3-4-7-19(16)27(28)29)24-13-20-23(25-14-26(18)20)21-8-5-11-30-21;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/h1,4-15H,2H3;1,4-16H,2H3;1,3-12,14H,13H2;1,3-12,14H,13H2;1,4-15H,2H3/t15-;16-;;;15-/m11..1/s1
• InChIKey: RLNCGRKSOCYYLN-ROIHTASSSA-N
• XLogP: 24.05
• TPSA: 272.63 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.92
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of (4R)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-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-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 160659756) is (4R)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-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-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine.

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

The canonical SMILES for (4R)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-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-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](C)c1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1I)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=N[C@H](C)c1c(-c3ccco3)ncn1-2.

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

The InChIKey is RLNCGRKSOCYYLN-ROIHTASSSA-N. The full InChI is InChI=1S/C24H16FN3O.C24H17N3O.C23H14IN3O.C23H14N4O3.C23H16N4O/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;1-3-17-11-12-20-19(14-17)22(18-8-5-4-6-9-18)26-16(2)24-23(25-15-27(20)24)21-10-7-13-28-21;1-2-15-9-10-19-17(12-15)22(16-6-3-4-7-18(16)24)25-13-20-23(26-14-27(19)20)21-8-5-11-28-21;1-2-15-9-10-18-17(12-15)22(16-6-3-4-7-19(16)27(28)29)24-13-20-23(25-14-26(18)20)21-8-5-11-30-21;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/h1,4-15H,2H3;1,4-16H,2H3;1,3-12,14H,13H2;1,3-12,14H,13H2;1,4-15H,2H3/t15-;16-;;;15-/m11..1/s1.

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

(4R)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-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-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 1978.92 g/mol, XLogP of 24.05, 11 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-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-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 160659756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).