3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride

C21H20Cl3FN2 — CID 3067292

IUPAC3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride
SMILESCN(C)CC#CC1=CCN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl
InChIInChI=1S/C21H18ClFN2.2ClH/c1-25(2)13-5-6-15-11-12-24-21(18-7-3-4-8-20(18)23)19-14-16(22)9-10-17(15)19;;/h3-4,7-11,14H,12-13H2,1-2H3;2*1H
InChIKeyCFFZIKMDXZDGJV-UHFFFAOYSA-N
MW425.76 g/mol
LogP5.12
Rot. Bonds2

About 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride

3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride (PubChem CID 3067292) has the molecular formula C21H20Cl3FN2 and a molecular weight of 425.76 g/mol. Its IUPAC name is 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride
PubChem CID3067292
Molecular FormulaC21H20Cl3FN2
Molecular Weight425.76 g/mol
Exact Mass424.07
IUPAC Name3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride
SMILESCN(C)CC#CC1=CCN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl
InChIInChI=1S/C21H18ClFN2.2ClH/c1-25(2)13-5-6-15-11-12-24-21(18-7-3-4-8-20(18)23)19-14-16(22)9-10-17(15)19;;/h3-4,7-11,14H,12-13H2,1-2H3;2*1H
InChIKeyCFFZIKMDXZDGJV-UHFFFAOYSA-N
XLogP5.12
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.76
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride?
The IUPAC name of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride (CID 3067292) is 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride.
What is the SMILES notation for 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride?
The canonical SMILES for 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride is CN(C)CC#CC1=CCN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl.
What is the InChIKey of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride?
The InChIKey is CFFZIKMDXZDGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2.2ClH/c1-25(2)13-5-6-15-11-12-24-21(18-7-3-4-8-20(18)23)19-14-16(22)9-10-17(15)19;;/h3-4,7-11,14H,12-13H2,1-2H3;2*1H.
What are the key properties of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride?
3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride has a molecular weight of 425.76 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine;dihydrochloride is sourced from PubChem (CID 3067292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).