1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C19H16ClF5N2O — CID 86629644

IUPAC1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(F)cc(Cl)c(NCc3cccc(F)c3)c2CC1)C(F)(F)F
InChIInChI=1S/C19H16ClF5N2O/c20-15-9-16(22)13-4-6-27(18(28)19(23,24)25)7-5-14(13)17(15)26-10-11-2-1-3-12(21)8-11/h1-3,8-9,26H,4-7,10H2
InChIKeyOUJFPPWKTRYOKE-UHFFFAOYSA-N
MW418.79 g/mol
LogP4.72
Rot. Bonds3

About 1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 86629644) has the molecular formula C19H16ClF5N2O and a molecular weight of 418.79 g/mol. Its IUPAC name is 1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID86629644
Molecular FormulaC19H16ClF5N2O
Molecular Weight418.79 g/mol
Exact Mass418.09
IUPAC Name1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(F)cc(Cl)c(NCc3cccc(F)c3)c2CC1)C(F)(F)F
InChIInChI=1S/C19H16ClF5N2O/c20-15-9-16(22)13-4-6-27(18(28)19(23,24)25)7-5-14(13)17(15)26-10-11-2-1-3-12(21)8-11/h1-3,8-9,26H,4-7,10H2
InChIKeyOUJFPPWKTRYOKE-UHFFFAOYSA-N
XLogP4.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 59787415
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-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 143097741
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
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
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
3-[(2,6-dichloro-4-fluoroanilino)methyl]benzamide
CID 83077384
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
2-chloro-N-[(3-fluorophenyl)methyl]-6-methylaniline
CID 66253216
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
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-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 86629644) is 1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2c(F)cc(Cl)c(NCc3cccc(F)c3)c2CC1)C(F)(F)F.
What is the InChIKey of 1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is OUJFPPWKTRYOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF5N2O/c20-15-9-16(22)13-4-6-27(18(28)19(23,24)25)7-5-14(13)17(15)26-10-11-2-1-3-12(21)8-11/h1-3,8-9,26H,4-7,10H2.
What are the key properties of 1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 418.79 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86629644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).