5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

C25H21BrN4O — CID 145160450

IUPAC5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC[C@@H]1N=C(c2ccccc2Br)c2cc(C3CCC3)ccc2-n2cnc(-c3cnco3)c21
InChIInChI=1S/C25H21BrN4O/c1-15-25-24(22-12-27-14-31-22)28-13-30(25)21-10-9-17(16-5-4-6-16)11-19(21)23(29-15)18-7-2-3-8-20(18)26/h2-3,7-16H,4-6H2,1H3/t15-/m0/s1
InChIKeyNGFYUCCGOWSXHK-HNNXBMFYSA-N
MW473.37 g/mol
LogP6.47
Rot. Bonds3

About 5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 145160450) has the molecular formula C25H21BrN4O and a molecular weight of 473.37 g/mol. Its IUPAC name is 5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
PubChem CID145160450
Molecular FormulaC25H21BrN4O
Molecular Weight473.37 g/mol
Exact Mass472.09
IUPAC Name5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC[C@@H]1N=C(c2ccccc2Br)c2cc(C3CCC3)ccc2-n2cnc(-c3cnco3)c21
InChIInChI=1S/C25H21BrN4O/c1-15-25-24(22-12-27-14-31-22)28-13-30(25)21-10-9-17(16-5-4-6-16)11-19(21)23(29-15)18-7-2-3-8-20(18)26/h2-3,7-16H,4-6H2,1H3/t15-/m0/s1
InChIKeyNGFYUCCGOWSXHK-HNNXBMFYSA-N
XLogP6.47
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 122581981
5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 148590492
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
(4S)-8-cyclopropyl-6-(2-fluorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309479
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
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)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309486
(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309556
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
1-[(4R)-6-(2-bromophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-6-(2-chlorophenyl)-8-cyclopropyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4S)-8-cyclopropyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone;1-[(4R)-8-cyclopropyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
CID 158976409
(4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309536

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The IUPAC name of 5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 145160450) is 5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is C[C@@H]1N=C(c2ccccc2Br)c2cc(C3CCC3)ccc2-n2cnc(-c3cnco3)c21.
What is the InChIKey of 5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
The InChIKey is NGFYUCCGOWSXHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21BrN4O/c1-15-25-24(22-12-27-14-31-22)28-13-30(25)21-10-9-17(16-5-4-6-16)11-19(21)23(29-15)18-7-2-3-8-20(18)26/h2-3,7-16H,4-6H2,1H3/t15-/m0/s1.
What are the key properties of 5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?
5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 473.37 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 145160450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).