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

C21H15FN2O2S — CID 11164830

IUPAC3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
SMILESCC1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C21H15FN2O2S/c1-21(19-3-2-6-27-19)17-10-14(4-5-18(17)24-20(25)12-26-21)15-7-13(11-23)8-16(22)9-15/h2-10H,12H2,1H3,(H,24,25)
InChIKeyHISQTJYTXJAREC-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.66
Rot. Bonds2

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

3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile (PubChem CID 11164830) has the molecular formula C21H15FN2O2S and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
PubChem CID11164830
Molecular FormulaC21H15FN2O2S
Molecular Weight378.43 g/mol
Exact Mass378.08
IUPAC Name3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
SMILESCC1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIInChI=1S/C21H15FN2O2S/c1-21(19-3-2-6-27-19)17-10-14(4-5-18(17)24-20(25)12-26-21)15-7-13(11-23)8-16(22)9-15/h2-10H,12H2,1H3,(H,24,25)
InChIKeyHISQTJYTXJAREC-UHFFFAOYSA-N
XLogP4.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile (CID 11164830) is 3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile is CC1(c2cccs2)OCC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21.
What is the InChIKey of 3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The InChIKey is HISQTJYTXJAREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2S/c1-21(19-3-2-6-27-19)17-10-14(4-5-18(17)24-20(25)12-26-21)15-7-13(11-23)8-16(22)9-15/h2-10H,12H2,1H3,(H,24,25).
What are the key properties of 3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile has a molecular weight of 378.43 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile is sourced from PubChem (CID 11164830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).