5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one

C21H16F3NO2S — CID 11165576

IUPAC5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one
SMILESCC1(c2cccs2)OCC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H16F3NO2S/c1-20(18-6-3-9-28-18)16-11-14(7-8-17(16)25-19(26)12-27-20)13-4-2-5-15(10-13)21(22,23)24/h2-11H,12H2,1H3,(H,25,26)
InChIKeyZWYQPMNOZDSJRX-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.67
Rot. Bonds2

About 5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one

5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one (PubChem CID 11165576) has the molecular formula C21H16F3NO2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one
PubChem CID11165576
Molecular FormulaC21H16F3NO2S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one
SMILESCC1(c2cccs2)OCC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H16F3NO2S/c1-20(18-6-3-9-28-18)16-11-14(7-8-17(16)25-19(26)12-27-20)13-4-2-5-15(10-13)21(22,23)24/h2-11H,12H2,1H3,(H,25,26)
InChIKeyZWYQPMNOZDSJRX-UHFFFAOYSA-N
XLogP5.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one (CID 11165576) is 5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one is CC1(c2cccs2)OCC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of 5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one?
The InChIKey is ZWYQPMNOZDSJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2S/c1-20(18-6-3-9-28-18)16-11-14(7-8-17(16)25-19(26)12-27-20)13-4-2-5-15(10-13)21(22,23)24/h2-11H,12H2,1H3,(H,25,26).
What are the key properties of 5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one?
5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one has a molecular weight of 403.43 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-thiophen-2-yl-7-[3-(trifluoromethyl)phenyl]-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 11165576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).