6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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

C114H71BrClFN16O5 — CID 158432867

IUPAC6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1Br)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3ccco3)ncn1-2
InChIInChI=1S/C23H14BrN3O.C23H14ClN3O.C23H14FN3O.C23H15N3O.C22H14N4O/c3*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;1-2-16-10-11-19-18(13-16)22(17-7-4-3-5-8-17)24-14-20-23(25-15-26(19)20)21-9-6-12-27-21;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/h3*1,3-12,14H,13H2;1,3-13,15H,14H2;1,3-12,14H,13H2
InChIKeyHBWIFGGXPHECNJ-UHFFFAOYSA-N
MW1879.28 g/mol
LogP23.27
Rot. Bonds10

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

6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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 (PubChem CID 158432867) has the molecular formula C114H71BrClFN16O5 and a molecular weight of 1879.28 g/mol. Its IUPAC name is 6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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.

Molecular Properties

Compound Name6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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
PubChem CID158432867
Molecular FormulaC114H71BrClFN16O5
Molecular Weight1879.28 g/mol
Exact Mass1876.46
IUPAC Name6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1Br)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3ccco3)ncn1-2
InChIInChI=1S/C23H14BrN3O.C23H14ClN3O.C23H14FN3O.C23H15N3O.C22H14N4O/c3*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;1-2-16-10-11-19-18(13-16)22(17-7-4-3-5-8-17)24-14-20-23(25-15-26(19)20)21-9-6-12-27-21;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/h3*1,3-12,14H,13H2;1,3-13,15H,14H2;1,3-12,14H,13H2
InChIKeyHBWIFGGXPHECNJ-UHFFFAOYSA-N
XLogP23.27
TPSA229.49 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001879.28
LogP ≤ 523.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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?
The IUPAC name of 6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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 (CID 158432867) is 6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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.
What is the SMILES notation for 6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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?
The canonical SMILES for 6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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 is C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1Br)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(-c3ccco3)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3ccco3)ncn1-2.
What is the InChIKey of 6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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?
The InChIKey is HBWIFGGXPHECNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O.C23H14ClN3O.C23H14FN3O.C23H15N3O.C22H14N4O/c3*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;1-2-16-10-11-19-18(13-16)22(17-7-4-3-5-8-17)24-14-20-23(25-15-26(19)20)21-9-6-12-27-21;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/h3*1,3-12,14H,13H2;1,3-13,15H,14H2;1,3-12,14H,13H2.
What are the key properties of 6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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?
6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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 has a molecular weight of 1879.28 g/mol, XLogP of 23.27, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-ethynyl-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-ethynyl-3-(furan-2-yl)-6-phenyl-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 is sourced from PubChem (CID 158432867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).