3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile

C22H17FN2O2S — CID 11246330

IUPAC3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
SMILESCCC1(c2ccsc2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C22H17FN2O2S/c1-2-22(17-5-6-28-13-17)19-10-15(3-4-20(19)25-21(26)12-27-22)16-7-14(11-24)8-18(23)9-16/h3-10,13H,2,12H2,1H3,(H,25,26)
InChIKeyWTRBRWVNOOZMRV-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.05
Rot. Bonds3

About 3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile

3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile (PubChem CID 11246330) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
PubChem CID11246330
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
SMILESCCC1(c2ccsc2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C22H17FN2O2S/c1-2-22(17-5-6-28-13-17)19-10-15(3-4-20(19)25-21(26)12-27-22)16-7-14(11-24)8-18(23)9-16/h3-10,13H,2,12H2,1H3,(H,25,26)
InChIKeyWTRBRWVNOOZMRV-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 3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile (CID 11246330) is 3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile is CCC1(c2ccsc2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
The InChIKey is WTRBRWVNOOZMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-2-22(17-5-6-28-13-17)19-10-15(3-4-20(19)25-21(26)12-27-22)16-7-14(11-24)8-18(23)9-16/h3-10,13H,2,12H2,1H3,(H,25,26).
What are the key properties of 3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-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 3-(5-ethyl-2-oxo-5-thiophen-3-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 11246330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).