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

C18H16BrCl3N2 — CID 160823391

IUPAC8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21.Cl
InChIInChI=1S/C18H15BrCl2N2.ClH/c1-23-9-8-22-17(14-5-4-13(19)11-18(14)23)7-3-12-2-6-15(20)16(21)10-12;/h2-7,10-11H,8-9H2,1H3;1H/b7-3+;
InChIKeyVRLQMJOZZFIZQU-CDQVLDCRSA-N
MW446.60 g/mol
LogP6.13
Rot. Bonds2

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

8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride (PubChem CID 160823391) has the molecular formula C18H16BrCl3N2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
PubChem CID160823391
Molecular FormulaC18H16BrCl3N2
Molecular Weight446.60 g/mol
Exact Mass443.96
IUPAC Name8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride
SMILESCN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21.Cl
InChIInChI=1S/C18H15BrCl2N2.ClH/c1-23-9-8-22-17(14-5-4-13(19)11-18(14)23)7-3-12-2-6-15(20)16(21)10-12;/h2-7,10-11H,8-9H2,1H3;1H/b7-3+;
InChIKeyVRLQMJOZZFIZQU-CDQVLDCRSA-N
XLogP6.13
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
The IUPAC name of 8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride (CID 160823391) is 8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride is CN1CCN=C(/C=C/c2ccc(Cl)c(Cl)c2)c2ccc(Br)cc21.Cl.
What is the InChIKey of 8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
The InChIKey is VRLQMJOZZFIZQU-CDQVLDCRSA-N. The full InChI is InChI=1S/C18H15BrCl2N2.ClH/c1-23-9-8-22-17(14-5-4-13(19)11-18(14)23)7-3-12-2-6-15(20)16(21)10-12;/h2-7,10-11H,8-9H2,1H3;1H/b7-3+;.
What are the key properties of 8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride?
8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride has a molecular weight of 446.60 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 160823391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).