7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one

C13H15F3N2OS — CID 116615836

IUPAC7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESNc1ccc2c(c1)CCCC(=O)N2CCSC(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)20-7-6-18-11-5-4-10(17)8-9(11)2-1-3-12(18)19/h4-5,8H,1-3,6-7,17H2
InChIKeyLYLDXVLBKMDLBA-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.19
Rot. Bonds3

About 7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one

7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 116615836) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID116615836
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESNc1ccc2c(c1)CCCC(=O)N2CCSC(F)(F)F
InChIInChI=1S/C13H15F3N2OS/c14-13(15,16)20-7-6-18-11-5-4-10(17)8-9(11)2-1-3-12(18)19/h4-5,8H,1-3,6-7,17H2
InChIKeyLYLDXVLBKMDLBA-UHFFFAOYSA-N
XLogP3.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydroquinolin-2-one
CID 116615835
6-amino-1-(2-phenylsulfanylethyl)-3,4-dihydroquinolin-2-one
CID 79227394
6-amino-1-(2-sulfanylethyl)-3,4-dihydroquinolin-2-one
CID 115223654
4-(7-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-methylbutanamide
CID 63892702
7-amino-1-[2-(3-methylbutoxy)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 61483473
7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 61494690
5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one
CID 64553558
4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile
CID 43446567
2-(7-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-ethylacetamide
CID 43446649
6-amino-1-[3-(dimethylamino)propyl]-3,4-dihydroquinolin-2-one
CID 53392260
7-amino-1-[(5,5-dimethyloxolan-2-yl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 116521754
2-(7-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-butylacetamide
CID 61485959

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 116615836) is 7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one is Nc1ccc2c(c1)CCCC(=O)N2CCSC(F)(F)F.
What is the InChIKey of 7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is LYLDXVLBKMDLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c14-13(15,16)20-7-6-18-11-5-4-10(17)8-9(11)2-1-3-12(18)19/h4-5,8H,1-3,6-7,17H2.
What are the key properties of 7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one?
7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 304.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[2-(trifluoromethylsulfanyl)ethyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 116615836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).