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

C20H15BrFN3O — CID 167573068

IUPAC1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
SMILESCC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1F)c1cc(Br)ccc1-2
InChIInChI=1S/C20H15BrFN3O/c1-11-20-18(12(2)26)23-10-25(20)17-8-7-13(21)9-15(17)19(24-11)14-5-3-4-6-16(14)22/h3-11H,1-2H3/t11-/m1/s1
InChIKeyGDYFFFPQMATWLY-LLVKDONJSA-N
MW412.26 g/mol
LogP4.89
Rot. Bonds2

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

1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone (PubChem CID 167573068) has the molecular formula C20H15BrFN3O and a molecular weight of 412.26 g/mol. Its IUPAC name is 1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
PubChem CID167573068
Molecular FormulaC20H15BrFN3O
Molecular Weight412.26 g/mol
Exact Mass411.04
IUPAC Name1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
SMILESCC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1F)c1cc(Br)ccc1-2
InChIInChI=1S/C20H15BrFN3O/c1-11-20-18(12(2)26)23-10-25(20)17-8-7-13(21)9-15(17)19(24-11)14-5-3-4-6-16(14)22/h3-11H,1-2H3/t11-/m1/s1
InChIKeyGDYFFFPQMATWLY-LLVKDONJSA-N
XLogP4.89
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-8-bromo-6-(2-fluorophenyl)-N-[2-(2-methoxyethoxy)ethyl]-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 177297112
ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 42603927
(4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439911
[4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone
CID 89183561
(4R)-8-ethynyl-6-(2-fluorophenyl)-N,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4R)-8-ethynyl-6-(2-fluorophenyl)-N,N,4-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 161402291
8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439725
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)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439863
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-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 148590492
ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 177189609

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone?
The IUPAC name of 1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone (CID 167573068) is 1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone?
The canonical SMILES for 1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone is CC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1F)c1cc(Br)ccc1-2.
What is the InChIKey of 1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone?
The InChIKey is GDYFFFPQMATWLY-LLVKDONJSA-N. The full InChI is InChI=1S/C20H15BrFN3O/c1-11-20-18(12(2)26)23-10-25(20)17-8-7-13(21)9-15(17)19(24-11)14-5-3-4-6-16(14)22/h3-11H,1-2H3/t11-/m1/s1.
What are the key properties of 1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone?
1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone has a molecular weight of 412.26 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone is sourced from PubChem (CID 167573068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).