(4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

C21H15BrN4O — CID 130439863

IUPAC(4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESC#Cc1ccc2c(c1)C(c1ccccc1Br)=N[C@H](C)c1c(C(N)=O)ncn1-2
InChIInChI=1S/C21H15BrN4O/c1-3-13-8-9-17-15(10-13)18(14-6-4-5-7-16(14)22)25-12(2)20-19(21(23)27)24-11-26(17)20/h1,4-12H,2H3,(H2,23,27)/t12-/m1/s1
InChIKeyAUNWTMPDUNZGLK-GFCCVEGCSA-N
MW419.28 g/mol
LogP3.63
Rot. Bonds2

About (4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

(4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (PubChem CID 130439863) has the molecular formula C21H15BrN4O and a molecular weight of 419.28 g/mol. Its IUPAC name is (4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
PubChem CID130439863
Molecular FormulaC21H15BrN4O
Molecular Weight419.28 g/mol
Exact Mass418.04
IUPAC Name(4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESC#Cc1ccc2c(c1)C(c1ccccc1Br)=N[C@H](C)c1c(C(N)=O)ncn1-2
InChIInChI=1S/C21H15BrN4O/c1-3-13-8-9-17-15(10-13)18(14-6-4-5-7-16(14)22)25-12(2)20-19(21(23)27)24-11-26(17)20/h1,4-12H,2H3,(H2,23,27)/t12-/m1/s1
InChIKeyAUNWTMPDUNZGLK-GFCCVEGCSA-N
XLogP3.63
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 177189609
(4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439791
[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)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439911
(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
1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
CID 167573068
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
5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 130439887
8-(1-bicyclo[1.1.1]pentanyl)-6-(2-bromophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4S)-8-(1-bicyclo[1.1.1]pentanyl)-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4S)-8-(1-bicyclo[1.1.1]pentanyl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4R)-8-(1-bicyclo[1.1.1]pentanyl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;8-(1-bicyclo[1.1.1]pentanyl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 158159564
ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 68526010
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
ethyl (4R)-4-methyl-6-phenyl-8-trimethylsilyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 70827639

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of (4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (CID 130439863) is (4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for (4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for (4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is C#Cc1ccc2c(c1)C(c1ccccc1Br)=N[C@H](C)c1c(C(N)=O)ncn1-2.
What is the InChIKey of (4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The InChIKey is AUNWTMPDUNZGLK-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H15BrN4O/c1-3-13-8-9-17-15(10-13)18(14-6-4-5-7-16(14)22)25-12(2)20-19(21(23)27)24-11-26(17)20/h1,4-12H,2H3,(H2,23,27)/t12-/m1/s1.
What are the key properties of (4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
(4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide has a molecular weight of 419.28 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 130439863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).