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

C22H17FN2O2S — CID 44585548

IUPAC3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C22H17FN2O2S/c1-2-22(20-4-3-7-28-20)18-11-15(5-6-19(18)25-21(26)13-27-22)16-8-14(12-24)9-17(23)10-16/h3-11H,2,13H2,1H3,(H,25,26)
InChIKeyHWVPQPHNTYFQOX-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.05
Rot. Bonds3

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

3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile (PubChem CID 44585548) 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-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
PubChem CID44585548
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C22H17FN2O2S/c1-2-22(20-4-3-7-28-20)18-11-15(5-6-19(18)25-21(26)13-27-22)16-8-14(12-24)9-17(23)10-16/h3-11H,2,13H2,1H3,(H,25,26)
InChIKeyHWVPQPHNTYFQOX-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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Related Compounds

2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylic acid
CID 68866389
tert-butyl 2-cyano-5-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11385722
3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile
CID 68865225
5-methyl-7-(3-methylphenyl)-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
CID 11256584
7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
CID 11303189
9H-fluoren-9-ylmethyl 2-cyano-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 11157395
3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine
CID 143131707
6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
CID 150637759
3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile
CID 174369020
5-(4-methyl-2-oxo-4-thiophen-2-yl-1H-3,1-benzoxazin-6-yl)-1H-pyrrole-2-carbonitrile
CID 11393508
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350
tert-butyl 2-(5-ethyl-1-methyl-2-oxo-5-thiophen-2-yl-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate
CID 68866610

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile (CID 44585548) is 3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile is CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
The InChIKey is HWVPQPHNTYFQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-2-22(20-4-3-7-28-20)18-11-15(5-6-19(18)25-21(26)13-27-22)16-8-14(12-24)9-17(23)10-16/h3-11H,2,13H2,1H3,(H,25,26).
What are the key properties of 3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile?
3-(5-ethyl-2-oxo-5-thiophen-2-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-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 44585548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).