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

C23H20BrN3 — CID 10112716

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

5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 10112716) has the molecular formula C23H20BrN3 and a molecular weight of 418.34 g/mol. Its IUPAC name is 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
• PubChem CID: 10112716
• Molecular Formula: C23H20BrN3
• Molecular Weight: 418.34 g/mol
• Exact Mass: 417.08
• IUPAC Name: 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
• SMILES: CN1CCN=C(/C=C/c2cnccc2-c2cccc(Br)c2)c2ccccc21
• InChI: InChI=1S/C23H20BrN3/c1-27-14-13-26-22(21-7-2-3-8-23(21)27)10-9-18-16-25-12-11-20(18)17-5-4-6-19(24)15-17/h2-12,15-16H,13-14H2,1H3/b10-9+
• InChIKey: DONJIBZYJUBENH-MDZDMXLPSA-N
• XLogP: 5.46
• TPSA: 28.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.34
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 10112716) is 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine.

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

The canonical SMILES for 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2cnccc2-c2cccc(Br)c2)c2ccccc21.

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

The InChIKey is DONJIBZYJUBENH-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20BrN3/c1-27-14-13-26-22(21-7-2-3-8-23(21)27)10-9-18-16-25-12-11-20(18)17-5-4-6-19(24)15-17/h2-12,15-16H,13-14H2,1H3/b10-9+.

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

5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 418.34 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 10112716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).