2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C20H20F3NO2S — CID 54273545

IUPAC2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCOc1cc2c(cc1SC)CCN(C(=O)C(F)(F)F)CC2c1ccccc1
InChIInChI=1S/C20H20F3NO2S/c1-26-17-11-15-14(10-18(17)27-2)8-9-24(19(25)20(21,22)23)12-16(15)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9,12H2,1-2H3
InChIKeyRLVAXJVHRKRYER-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.50
Rot. Bonds3

About 2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 54273545) has the molecular formula C20H20F3NO2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID54273545
Molecular FormulaC20H20F3NO2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCOc1cc2c(cc1SC)CCN(C(=O)C(F)(F)F)CC2c1ccccc1
InChIInChI=1S/C20H20F3NO2S/c1-26-17-11-15-14(10-18(17)27-2)8-9-24(19(25)20(21,22)23)12-16(15)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9,12H2,1-2H3
InChIKeyRLVAXJVHRKRYER-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 54273545) is 2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is COc1cc2c(cc1SC)CCN(C(=O)C(F)(F)F)CC2c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is RLVAXJVHRKRYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2S/c1-26-17-11-15-14(10-18(17)27-2)8-9-24(19(25)20(21,22)23)12-16(15)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9,12H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 395.45 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-methoxy-8-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 54273545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).