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

C21H16BrN5O — CID 148855970

IUPAC5-[(4S)-8-bromo-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1ncn2c1[C@H](C)N=C(c1ccccn1)c1cc(Br)ccc1-2
InChIInChI=1S/C21H16BrN5O/c1-12-20-19(21-13(2)25-11-28-21)24-10-27(20)17-7-6-14(22)9-15(17)18(26-12)16-5-3-4-8-23-16/h3-12H,1-2H3/t12-/m0/s1
InChIKeyOYJFACNCLQAASC-LBPRGKRZSA-N
MW434.30 g/mol
LogP4.91
Rot. Bonds2

About 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

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 (PubChem CID 148855970) has the molecular formula C21H16BrN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(4S)-8-bromo-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
PubChem CID148855970
Molecular FormulaC21H16BrN5O
Molecular Weight434.30 g/mol
Exact Mass433.05
IUPAC Name5-[(4S)-8-bromo-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1ncn2c1[C@H](C)N=C(c1ccccn1)c1cc(Br)ccc1-2
InChIInChI=1S/C21H16BrN5O/c1-12-20-19(21-13(2)25-11-28-21)24-10-27(20)17-7-6-14(22)9-15(17)18(26-12)16-5-3-4-8-23-16/h3-12H,1-2H3/t12-/m0/s1
InChIKeyOYJFACNCLQAASC-LBPRGKRZSA-N
XLogP4.91
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 148590492
(4R)-8-bromo-4-methyl-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309536
5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
CID 134304633
(4R)-8-bromo-3-(furan-2-yl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309556
(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
(4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439791
1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
CID 167573068
(4R)-8-bromo-6-(2-bromophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(4R)-8-bromo-6-(2-chlorophenyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;(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-phenyl-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;8-bromo-3-(3-methylfuran-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 158669240
7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine
CID 118689002
ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 162132386

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncoc1-c1ncn2c1[C@H](C)N=C(c1ccccn1)c1cc(Br)ccc1-2.
What is the InChIKey of 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?
The InChIKey is OYJFACNCLQAASC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16BrN5O/c1-12-20-19(21-13(2)25-11-28-21)24-10-27(20)17-7-6-14(22)9-15(17)18(26-12)16-5-3-4-8-23-16/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.30 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148855970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).