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

C132H91Br7ClFIN19O8 — CID 158991080

IUPAC(4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2Br)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2F)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2I)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2[N+](=O)[O-])c2cc(Br)ccc2-n2cnc(-c3ccco3)c21
InChIInChI=1S/C22H15Br2N3O.C22H15BrClN3O.C22H15BrFN3O.C22H15BrIN3O.C22H15BrN4O3.C22H16BrN3O/c4*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;1-13-22-21(19-7-4-10-30-19)24-12-26(22)17-9-8-14(23)11-16(17)20(25-13)15-5-2-3-6-18(15)27(28)29;1-14-22-21(19-8-5-11-27-19)24-13-26(22)18-10-9-16(23)12-17(18)20(25-14)15-6-3-2-4-7-15/h4*2-13H,1H3;2-13H,1H3;2-14H,1H3/t5*13-;14-/m000000/s1
InChIKeyJQDZHUMUOODMJI-PIXUEJBSSA-N
MW2811.99 g/mol
LogP36.91
Rot. Bonds13

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

(4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 158991080) has the molecular formula C132H91Br7ClFIN19O8 and a molecular weight of 2811.99 g/mol. Its IUPAC name is (4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID158991080
Molecular FormulaC132H91Br7ClFIN19O8
Molecular Weight2811.99 g/mol
Exact Mass2803.03
IUPAC Name(4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2Br)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2F)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2I)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2[N+](=O)[O-])c2cc(Br)ccc2-n2cnc(-c3ccco3)c21
InChIInChI=1S/C22H15Br2N3O.C22H15BrClN3O.C22H15BrFN3O.C22H15BrIN3O.C22H15BrN4O3.C22H16BrN3O/c4*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;1-13-22-21(19-7-4-10-30-19)24-12-26(22)17-9-8-14(23)11-16(17)20(25-13)15-5-2-3-6-18(15)27(28)29;1-14-22-21(19-8-5-11-27-19)24-13-26(22)18-10-9-16(23)12-17(18)20(25-14)15-6-3-2-4-7-15/h4*2-13H,1H3;2-13H,1H3;2-14H,1H3/t5*13-;14-/m000000/s1
InChIKeyJQDZHUMUOODMJI-PIXUEJBSSA-N
XLogP36.91
TPSA303.06 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002811.99
LogP ≤ 536.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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'}

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of (4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 158991080) is (4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine is C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2Br)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2F)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2I)c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.C[C@@H]1N=C(c2ccccc2[N+](=O)[O-])c2cc(Br)ccc2-n2cnc(-c3ccco3)c21.
What is the InChIKey of (4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is JQDZHUMUOODMJI-PIXUEJBSSA-N. The full InChI is InChI=1S/C22H15Br2N3O.C22H15BrClN3O.C22H15BrFN3O.C22H15BrIN3O.C22H15BrN4O3.C22H16BrN3O/c4*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;1-13-22-21(19-7-4-10-30-19)24-12-26(22)17-9-8-14(23)11-16(17)20(25-13)15-5-2-3-6-18(15)27(28)29;1-14-22-21(19-8-5-11-27-19)24-13-26(22)18-10-9-16(23)12-17(18)20(25-14)15-6-3-2-4-7-15/h4*2-13H,1H3;2-13H,1H3;2-14H,1H3/t5*13-;14-/m000000/s1.
What are the key properties of (4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
(4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 2811.99 g/mol, XLogP of 36.91, 13 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;(4S)-8-bromo-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 158991080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).