3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile

C23H19FN2O2S — CID 11315741

IUPAC3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
SMILESCC(C)C1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C23H19FN2O2S/c1-14(2)23(21-4-3-7-29-21)19-11-16(5-6-20(19)26-22(27)13-28-23)17-8-15(12-25)9-18(24)10-17/h3-11,14H,13H2,1-2H3,(H,26,27)
InChIKeyIJAYQVNFSRGSQX-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.29
Rot. Bonds3

About 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile

3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile (PubChem CID 11315741) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
PubChem CID11315741
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC Name3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
SMILESCC(C)C1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C23H19FN2O2S/c1-14(2)23(21-4-3-7-29-21)19-11-16(5-6-20(19)26-22(27)13-28-23)17-8-15(12-25)9-18(24)10-17/h3-11,14H,13H2,1-2H3,(H,26,27)
InChIKeyIJAYQVNFSRGSQX-UHFFFAOYSA-N
XLogP5.29
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile (CID 11315741) is 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile is CC(C)C1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The InChIKey is IJAYQVNFSRGSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c1-14(2)23(21-4-3-7-29-21)19-11-16(5-6-20(19)26-22(27)13-28-23)17-8-15(12-25)9-18(24)10-17/h3-11,14H,13H2,1-2H3,(H,26,27).
What are the key properties of 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile has a molecular weight of 406.48 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-oxo-5-propan-2-yl-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile is sourced from PubChem (CID 11315741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).