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

C21H18ClFN2 — CID 3067293

IUPAC3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine
SMILESCN(C)CC#CC1=CCN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H18ClFN2/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
InChIKeyDYZHOSWEDZDNCK-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.28
Rot. Bonds2

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

3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine (PubChem CID 3067293) has the molecular formula C21H18ClFN2 and a molecular weight of 352.84 g/mol. Its IUPAC name is 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine
PubChem CID3067293
Molecular FormulaC21H18ClFN2
Molecular Weight352.84 g/mol
Exact Mass352.11
IUPAC Name3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine
SMILESCN(C)CC#CC1=CCN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H18ClFN2/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
InChIKeyDYZHOSWEDZDNCK-UHFFFAOYSA-N
XLogP4.28
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine (CID 3067293) is 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine.
What is the SMILES notation for 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine?
The canonical SMILES for 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine is CN(C)CC#CC1=CCN=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine?
The InChIKey is DYZHOSWEDZDNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2/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.
What are the key properties of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine?
3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine has a molecular weight of 352.84 g/mol, XLogP of 4.28, 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 is sourced from PubChem (CID 3067293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).