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

C23H27F3N2O2 — CID 15612142

IUPAC1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc(C2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)C2C)cc1
InChIInChI=1S/C23H27F3N2O2/c1-15-18(16-8-10-17(30-4)11-9-16)14-19-20(23(24,25)26)6-5-7-21(19)28(22(15)29)13-12-27(2)3/h5-11,15,18H,12-14H2,1-4H3
InChIKeyZBCRNIFALVNVKY-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.58
Rot. Bonds5

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

1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15612142) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15612142
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc(C2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)C2C)cc1
InChIInChI=1S/C23H27F3N2O2/c1-15-18(16-8-10-17(30-4)11-9-16)14-19-20(23(24,25)26)6-5-7-21(19)28(22(15)29)13-12-27(2)3/h5-11,15,18H,12-14H2,1-4H3
InChIKeyZBCRNIFALVNVKY-UHFFFAOYSA-N
XLogP4.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(3S,4S)-1-[2-(dimethylamino)ethyl]-3-methyl-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 101000555
[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 10367173
(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
[(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 70054003
(3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
CID 131715565
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54314903
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-methoxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15106818
4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54235382
[(3S,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
CID 131715564

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 15612142) is 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc(C2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)C2C)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is ZBCRNIFALVNVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-15-18(16-8-10-17(30-4)11-9-16)14-19-20(23(24,25)26)6-5-7-21(19)28(22(15)29)13-12-27(2)3/h5-11,15,18H,12-14H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 420.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15612142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).