8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride

C23H20Br2ClN3 — CID 162319307

About 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride

8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride (PubChem CID 162319307) has the molecular formula C23H20Br2ClN3 and a molecular weight of 533.70 g/mol. Its IUPAC name is 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride.

Molecular Properties

• Compound Name: 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
• PubChem CID: 162319307
• Molecular Formula: C23H20Br2ClN3
• Molecular Weight: 533.70 g/mol
• Exact Mass: 530.97
• IUPAC Name: 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
• SMILES: CN1CCN=C(/C=C/c2cnccc2-c2cccc(Br)c2)c2ccc(Br)cc21.Cl
• InChI: InChI=1S/C23H19Br2N3.ClH/c1-28-12-11-27-22(21-7-6-19(25)14-23(21)28)8-5-17-15-26-10-9-20(17)16-3-2-4-18(24)13-16;/h2-10,13-15H,11-12H2,1H3;1H/b8-5+
• InChIKey: LORZGFLJIGXHRP-HAAWTFQLSA-N
• XLogP: 6.65
• TPSA: 28.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?

The IUPAC name of 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride (CID 162319307) is 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride.

What is the SMILES notation for 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?

The canonical SMILES for 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride is CN1CCN=C(/C=C/c2cnccc2-c2cccc(Br)c2)c2ccc(Br)cc21.Cl.

What is the InChIKey of 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?

The InChIKey is LORZGFLJIGXHRP-HAAWTFQLSA-N. The full InChI is InChI=1S/C23H19Br2N3.ClH/c1-28-12-11-27-22(21-7-6-19(25)14-23(21)28)8-5-17-15-26-10-9-20(17)16-3-2-4-18(24)13-16;/h2-10,13-15H,11-12H2,1H3;1H/b8-5+;.

What are the key properties of 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?

8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride has a molecular weight of 533.70 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 162319307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).