5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile

C22H17FN2O2S — CID 11269365

IUPAC5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(C#N)c3)cc21
InChIInChI=1S/C22H17FN2O2S/c1-2-22(20-4-3-9-28-20)17-11-15(6-8-19(17)25-21(26)13-27-22)14-5-7-18(23)16(10-14)12-24/h3-11H,2,13H2,1H3,(H,25,26)
InChIKeyMLLZMMSBRBOYAF-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.05
Rot. Bonds3

About 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile

5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile (PubChem CID 11269365) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile
PubChem CID11269365
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(C#N)c3)cc21
InChIInChI=1S/C22H17FN2O2S/c1-2-22(20-4-3-9-28-20)17-11-15(6-8-19(17)25-21(26)13-27-22)14-5-7-18(23)16(10-14)12-24/h3-11H,2,13H2,1H3,(H,25,26)
InChIKeyMLLZMMSBRBOYAF-UHFFFAOYSA-N
XLogP5.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile (CID 11269365) is 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile is CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(C#N)c3)cc21.
What is the InChIKey of 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile?
The InChIKey is MLLZMMSBRBOYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-2-22(20-4-3-9-28-20)17-11-15(6-8-19(17)25-21(26)13-27-22)14-5-7-18(23)16(10-14)12-24/h3-11H,2,13H2,1H3,(H,25,26).
What are the key properties of 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile?
5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile has a molecular weight of 392.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 11269365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).