4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C21H23F3N2O2 — CID 54235382

IUPAC4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCNCCN1C(=O)CC(c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C21H23F3N2O2/c1-25-10-11-26-19-5-3-4-18(21(22,23)24)17(19)12-15(13-20(26)27)14-6-8-16(28-2)9-7-14/h3-9,15,25H,10-13H2,1-2H3
InChIKeyQMEVLLXTJVURMJ-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.00
Rot. Bonds5

About 4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 54235382) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID54235382
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCNCCN1C(=O)CC(c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C21H23F3N2O2/c1-25-10-11-26-19-5-3-4-18(21(22,23)24)17(19)12-15(13-20(26)27)14-6-8-16(28-2)9-7-14/h3-9,15,25H,10-13H2,1-2H3
InChIKeyQMEVLLXTJVURMJ-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14156314
1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15612142
4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 15167078
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15137496
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 23277158
1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 21290541
[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 10367173
(3S)-3-(4-methoxyanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1143831
(3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 22838426
1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14821780
3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one
CID 70365133
N-methyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-2-yl]propan-1-amine
CID 117198098

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 54235382) is 4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is CNCCN1C(=O)CC(c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F.
What is the InChIKey of 4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is QMEVLLXTJVURMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-25-10-11-26-19-5-3-4-18(21(22,23)24)17(19)12-15(13-20(26)27)14-6-8-16(28-2)9-7-14/h3-9,15,25H,10-13H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 392.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 54235382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).