(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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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).