3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride

C21H24BrCl2N3 — CID 45259335

IUPAC3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride
SMILESCN1CCN(C2=Nc3ccccc3CC=C2c2ccc(Br)cc2)CC1.Cl.Cl
InChIInChI=1S/C21H22BrN3.2ClH/c1-24-12-14-25(15-13-24)21-19(16-6-9-18(22)10-7-16)11-8-17-4-2-3-5-20(17)23-21;;/h2-7,9-11H,8,12-15H2,1H3;2*1H
InChIKeyCMYLOYIJPGPHDX-UHFFFAOYSA-N
MW469.25 g/mol
LogP5.21
Rot. Bonds1

About 3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride

3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride (PubChem CID 45259335) has the molecular formula C21H24BrCl2N3 and a molecular weight of 469.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride
PubChem CID45259335
Molecular FormulaC21H24BrCl2N3
Molecular Weight469.25 g/mol
Exact Mass467.05
IUPAC Name3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride
SMILESCN1CCN(C2=Nc3ccccc3CC=C2c2ccc(Br)cc2)CC1.Cl.Cl
InChIInChI=1S/C21H22BrN3.2ClH/c1-24-12-14-25(15-13-24)21-19(16-6-9-18(22)10-7-16)11-8-17-4-2-3-5-20(17)23-21;;/h2-7,9-11H,8,12-15H2,1H3;2*1H
InChIKeyCMYLOYIJPGPHDX-UHFFFAOYSA-N
XLogP5.21
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.25
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride?
The IUPAC name of 3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride (CID 45259335) is 3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride.
What is the SMILES notation for 3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride?
The canonical SMILES for 3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride is CN1CCN(C2=Nc3ccccc3CC=C2c2ccc(Br)cc2)CC1.Cl.Cl.
What is the InChIKey of 3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride?
The InChIKey is CMYLOYIJPGPHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3.2ClH/c1-24-12-14-25(15-13-24)21-19(16-6-9-18(22)10-7-16)11-8-17-4-2-3-5-20(17)23-21;;/h2-7,9-11H,8,12-15H2,1H3;2*1H.
What are the key properties of 3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride?
3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride has a molecular weight of 469.25 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine;dihydrochloride is sourced from PubChem (CID 45259335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).