ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C21H20BrN3O2 — CID 59617516

IUPACethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1N=CN2c3ccc(Br)cc3C(c3ccccc3)=N[C@H](C)C12
InChIInChI=1S/C21H20BrN3O2/c1-3-27-21(26)19-20-13(2)24-18(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)25(20)12-23-19/h4-13,19-20H,3H2,1-2H3/t13-,19?,20?/m1/s1
InChIKeyGDTAUMQZYVQXQQ-JYMLRBTQSA-N
MW426.31 g/mol
LogP3.84
Rot. Bonds3

About ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 59617516) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID59617516
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Nameethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1N=CN2c3ccc(Br)cc3C(c3ccccc3)=N[C@H](C)C12
InChIInChI=1S/C21H20BrN3O2/c1-3-27-21(26)19-20-13(2)24-18(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)25(20)12-23-19/h4-13,19-20H,3H2,1-2H3/t13-,19?,20?/m1/s1
InChIKeyGDTAUMQZYVQXQQ-JYMLRBTQSA-N
XLogP3.84
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 59617516) is ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)C1N=CN2c3ccc(Br)cc3C(c3ccccc3)=N[C@H](C)C12.
What is the InChIKey of ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is GDTAUMQZYVQXQQ-JYMLRBTQSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-3-27-21(26)19-20-13(2)24-18(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)25(20)12-23-19/h4-13,19-20H,3H2,1-2H3/t13-,19?,20?/m1/s1.
What are the key properties of ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 426.31 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-8-bromo-4-methyl-6-phenyl-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 59617516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).