1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C20H18ClF4NO — CID 59787415

IUPAC1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Cl)c(CCc3cccc(F)c3)c2CC1)C(F)(F)F
InChIInChI=1S/C20H18ClF4NO/c21-18-7-5-14-8-10-26(19(27)20(23,24)25)11-9-16(14)17(18)6-4-13-2-1-3-15(22)12-13/h1-3,5,7,12H,4,6,8-11H2
InChIKeyDKUUCMZHUIIBHJ-UHFFFAOYSA-N
MW399.82 g/mol
LogP4.75
Rot. Bonds3

About 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 59787415) has the molecular formula C20H18ClF4NO and a molecular weight of 399.82 g/mol. Its IUPAC name is 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID59787415
Molecular FormulaC20H18ClF4NO
Molecular Weight399.82 g/mol
Exact Mass399.10
IUPAC Name1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Cl)c(CCc3cccc(F)c3)c2CC1)C(F)(F)F
InChIInChI=1S/C20H18ClF4NO/c21-18-7-5-14-8-10-26(19(27)20(23,24)25)11-9-16(14)17(18)6-4-13-2-1-3-15(22)12-13/h1-3,5,7,12H,4,6,8-11H2
InChIKeyDKUUCMZHUIIBHJ-UHFFFAOYSA-N
XLogP4.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86629644
1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86629604
1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 59799070
1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 143097741
N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide
CID 86624177
1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 59787357
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
1-[7-chloro-6-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86624171
S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate
CID 58495608
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 59787415) is 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(Cl)c(CCc3cccc(F)c3)c2CC1)C(F)(F)F.
What is the InChIKey of 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is DKUUCMZHUIIBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4NO/c21-18-7-5-14-8-10-26(19(27)20(23,24)25)11-9-16(14)17(18)6-4-13-2-1-3-15(22)12-13/h1-3,5,7,12H,4,6,8-11H2.
What are the key properties of 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 399.82 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59787415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).