[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

C24H27F3N2O4 — CID 10367173

IUPAC[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc(C2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C24H27F3N2O4/c1-15(30)33-22-18(16-8-10-17(32-4)11-9-16)14-19-20(24(25,26)27)6-5-7-21(19)29(23(22)31)13-12-28(2)3/h5-11,18,22H,12-14H2,1-4H3
InChIKeyGZJHZWDNNABIOE-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.88
Rot. Bonds6

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

[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 10367173) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID10367173
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc(C2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C24H27F3N2O4/c1-15(30)33-22-18(16-8-10-17(32-4)11-9-16)14-19-20(24(25,26)27)6-5-7-21(19)29(23(22)31)13-12-28(2)3/h5-11,18,22H,12-14H2,1-4H3
InChIKeyGZJHZWDNNABIOE-UHFFFAOYSA-N
XLogP3.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate 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 [1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 10367173) is [1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc(C2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)C2OC(C)=O)cc1.
What is the InChIKey of [1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is GZJHZWDNNABIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-15(30)33-22-18(16-8-10-17(32-4)11-9-16)14-19-20(24(25,26)27)6-5-7-21(19)29(23(22)31)13-12-28(2)3/h5-11,18,22H,12-14H2,1-4H3.
What are the key properties of [1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 464.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 10367173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).