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

C20H14BrN5O — CID 147160832

IUPAC5-[(4S)-8-bromo-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2cnc(-c3cnco3)c21
InChIInChI=1S/C20H14BrN5O/c1-12-20-19(17-9-22-11-27-17)24-10-26(20)16-6-5-13(21)8-14(16)18(25-12)15-4-2-3-7-23-15/h2-12H,1H3/t12-/m0/s1
InChIKeyBVUPRYOOQZZXSB-LBPRGKRZSA-N
MW420.27 g/mol
LogP4.60
Rot. Bonds2

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

5-[(4S)-8-bromo-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 147160832) has the molecular formula C20H14BrN5O and a molecular weight of 420.27 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]-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]-1,3-oxazole
PubChem CID147160832
Molecular FormulaC20H14BrN5O
Molecular Weight420.27 g/mol
Exact Mass419.04
IUPAC Name5-[(4S)-8-bromo-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
SMILESC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2cnc(-c3cnco3)c21
InChIInChI=1S/C20H14BrN5O/c1-12-20-19(17-9-22-11-27-17)24-10-26(20)16-6-5-13(21)8-14(16)18(25-12)15-4-2-3-7-23-15/h2-12H,1H3/t12-/m0/s1
InChIKeyBVUPRYOOQZZXSB-LBPRGKRZSA-N
XLogP4.60
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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]-4-methyl-1,3-oxazole
CID 148855970
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
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
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
(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-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 122582105
5-[(4R)-8-cyclopropyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 122581981
(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
trimethyl-[2-[3-(1,3-oxazol-5-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-8-yl]ethynyl]silane
CID 140848214
5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[(4R)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;5-[8-ethynyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 159628868

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]-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]-1,3-oxazole (CID 147160832) is 5-[(4S)-8-bromo-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-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]-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]-1,3-oxazole is C[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2cnc(-c3cnco3)c21.
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]-1,3-oxazole?
The InChIKey is BVUPRYOOQZZXSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H14BrN5O/c1-12-20-19(17-9-22-11-27-17)24-10-26(20)16-6-5-13(21)8-14(16)18(25-12)15-4-2-3-7-23-15/h2-12H,1H3/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]-1,3-oxazole?
5-[(4S)-8-bromo-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 420.27 g/mol, XLogP of 4.60, 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]-1,3-oxazole is sourced from PubChem (CID 147160832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).