5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine

C24H20Cl2N2 — CID 10223073

IUPAC5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C24H20Cl2N2/c1-28-14-13-27-23(12-8-17-7-11-21(25)22(26)15-17)20-10-9-19(16-24(20)28)18-5-3-2-4-6-18/h2-12,15-16H,13-14H2,1H3/b12-8+
InChIKeyVMOPIUFWDRMKDU-XYOKQWHBSA-N
MW407.34 g/mol
LogP6.61
Rot. Bonds3

About 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine

5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 10223073) has the molecular formula C24H20Cl2N2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID10223073
Molecular FormulaC24H20Cl2N2
Molecular Weight407.34 g/mol
Exact Mass406.10
IUPAC Name5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C24H20Cl2N2/c1-28-14-13-27-23(12-8-17-7-11-21(25)22(26)15-17)20-10-9-19(16-24(20)28)18-5-3-2-4-6-18/h2-12,15-16H,13-14H2,1H3/b12-8+
InChIKeyVMOPIUFWDRMKDU-XYOKQWHBSA-N
XLogP6.61
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.34
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine (CID 10223073) is 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(-c3ccccc3)cc21.
What is the InChIKey of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is VMOPIUFWDRMKDU-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H20Cl2N2/c1-28-14-13-27-23(12-8-17-7-11-21(25)22(26)15-17)20-10-9-19(16-24(20)28)18-5-3-2-4-6-18/h2-12,15-16H,13-14H2,1H3/b12-8+.
What are the key properties of 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine?
5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 407.34 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-8-phenyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 10223073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).