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

C22H16Br2N4O — CID 152946908

IUPAC5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1ncn2c1[C@H](C)N=C(c1ccccc1Br)c1cc(Br)ccc1-2
InChIInChI=1S/C22H16Br2N4O/c1-12-21-20(22-13(2)26-11-29-22)25-10-28(21)18-8-7-14(23)9-16(18)19(27-12)15-5-3-4-6-17(15)24/h3-12H,1-2H3/t12-/m0/s1
InChIKeyUNYACWWQGBBYFV-LBPRGKRZSA-N
MW512.21 g/mol
LogP6.27
Rot. Bonds2

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

5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole (PubChem CID 152946908) has the molecular formula C22H16Br2N4O and a molecular weight of 512.21 g/mol. Its IUPAC name is 5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
PubChem CID152946908
Molecular FormulaC22H16Br2N4O
Molecular Weight512.21 g/mol
Exact Mass509.97
IUPAC Name5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
SMILESCc1ncoc1-c1ncn2c1[C@H](C)N=C(c1ccccc1Br)c1cc(Br)ccc1-2
InChIInChI=1S/C22H16Br2N4O/c1-12-21-20(22-13(2)26-11-29-22)25-10-28(21)18-8-7-14(23)9-16(18)19(27-12)15-5-3-4-6-17(15)24/h3-12H,1-2H3/t12-/m0/s1
InChIKeyUNYACWWQGBBYFV-LBPRGKRZSA-N
XLogP6.27
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.21
LogP ≤ 56.27
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]-4-methyl-1,3-oxazole
CID 148855970
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-[(4S)-6-(2-bromophenyl)-8-cyclobutyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 145160450
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-[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
1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
CID 167573068
(4R)-6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309486
8-bromo-6-(2-bromophenyl)-3-(3-methylfuran-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 134309521
(4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439863
5-[(4R)-8-cyclopropyl-6-(2-iodophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 122581975

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole?
The IUPAC name of 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) is 5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-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-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole?
The canonical SMILES for 5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole is Cc1ncoc1-c1ncn2c1[C@H](C)N=C(c1ccccc1Br)c1cc(Br)ccc1-2.
What is the InChIKey of 5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole?
The InChIKey is UNYACWWQGBBYFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16Br2N4O/c1-12-21-20(22-13(2)26-11-29-22)25-10-28(21)18-8-7-14(23)9-16(18)19(27-12)15-5-3-4-6-17(15)24/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of 5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole?
5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole has a molecular weight of 512.21 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-8-bromo-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 152946908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).