5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

C21H14BrClN4O — CID 148590492

IUPAC5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC[C@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2-n2cnc(-c3cnco3)c21
InChIInChI=1S/C21H14BrClN4O/c1-12-21-20(18-9-24-11-28-18)25-10-27(21)17-7-6-13(22)8-15(17)19(26-12)14-4-2-3-5-16(14)23/h2-12H,1H3/t12-/m1/s1
InChIKeyNANNFZRBJGJOQQ-GFCCVEGCSA-N
MW453.73 g/mol
LogP5.86
Rot. Bonds2

About 5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 148590492) has the molecular formula C21H14BrClN4O and a molecular weight of 453.73 g/mol. Its IUPAC name is 5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
PubChem CID148590492
Molecular FormulaC21H14BrClN4O
Molecular Weight453.73 g/mol
Exact Mass452.00
IUPAC Name5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC[C@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2-n2cnc(-c3cnco3)c21
InChIInChI=1S/C21H14BrClN4O/c1-12-21-20(18-9-24-11-28-18)25-10-27(21)17-7-6-13(22)8-15(17)19(26-12)14-4-2-3-5-16(14)23/h2-12H,1H3/t12-/m1/s1
InChIKeyNANNFZRBJGJOQQ-GFCCVEGCSA-N
XLogP5.86
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.73
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4S)-8-bromo-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 147160832
5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 145160450
5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 122581975
5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
CID 152946908
5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 122582105
trimethyl-[2-[(4S)-4-methyl-3-(1,3-oxazol-5-yl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]-λ4-sulfane
CID 145160444
(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309556
5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 122581981
5-[(4S)-8-bromo-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
CID 148855970
(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
(4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309536
1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
CID 167573068

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 148590492) is 5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is C[C@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2-n2cnc(-c3cnco3)c21.
What is the InChIKey of 5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The InChIKey is NANNFZRBJGJOQQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H14BrClN4O/c1-12-21-20(18-9-24-11-28-18)25-10-27(21)17-7-6-13(22)8-15(17)19(26-12)14-4-2-3-5-16(14)23/h2-12H,1H3/t12-/m1/s1.
What are the key properties of 5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 453.73 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 148590492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).