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

C23H22BrCl2N3 — CID 22742362

IUPAC5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
SMILESCN1CCN=C(/C=C/c2cnccc2-c2cccc(Br)c2)c2ccccc21.Cl.Cl
InChIInChI=1S/C23H20BrN3.2ClH/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;2*1H/b10-9+;;
InChIKeyOZUHPUAQSAGECR-TTWKNDKESA-N
MW491.26 g/mol
LogP6.31
Rot. Bonds3

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

5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (PubChem CID 22742362) has the molecular formula C23H22BrCl2N3 and a molecular weight of 491.26 g/mol. Its IUPAC name is 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.

Molecular Properties

Compound Name5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
PubChem CID22742362
Molecular FormulaC23H22BrCl2N3
Molecular Weight491.26 g/mol
Exact Mass489.04
IUPAC Name5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride
SMILESCN1CCN=C(/C=C/c2cnccc2-c2cccc(Br)c2)c2ccccc21.Cl.Cl
InChIInChI=1S/C23H20BrN3.2ClH/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;2*1H/b10-9+;;
InChIKeyOZUHPUAQSAGECR-TTWKNDKESA-N
XLogP6.31
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.26
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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;dihydrochloride?
The IUPAC name of 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride (CID 22742362) is 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride.
What is the SMILES notation for 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The canonical SMILES for 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride is CN1CCN=C(/C=C/c2cnccc2-c2cccc(Br)c2)c2ccccc21.Cl.Cl.
What is the InChIKey of 5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride?
The InChIKey is OZUHPUAQSAGECR-TTWKNDKESA-N. The full InChI is InChI=1S/C23H20BrN3.2ClH/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;2*1H/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;dihydrochloride?
5-[(E)-2-[4-(3-bromophenyl)-3-pyridinyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;dihydrochloride has a molecular weight of 491.26 g/mol, XLogP of 6.31, 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;dihydrochloride is sourced from PubChem (CID 22742362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).