7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one

C21H17ClFNO2S — CID 44585534

IUPAC7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C21H17ClFNO2S/c1-2-21(19-4-3-9-27-19)15-10-13(14-5-7-17(23)16(22)11-14)6-8-18(15)24-20(25)12-26-21/h3-11H,2,12H2,1H3,(H,24,25)
InChIKeyUTJRUJPGOSPLLL-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.83
Rot. Bonds3

About 7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one

7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one (PubChem CID 44585534) has the molecular formula C21H17ClFNO2S and a molecular weight of 401.89 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
PubChem CID44585534
Molecular FormulaC21H17ClFNO2S
Molecular Weight401.89 g/mol
Exact Mass401.07
IUPAC Name7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C21H17ClFNO2S/c1-2-21(19-4-3-9-27-19)15-10-13(14-5-7-17(23)16(22)11-14)6-8-18(15)24-20(25)12-26-21/h3-11H,2,12H2,1H3,(H,24,25)
InChIKeyUTJRUJPGOSPLLL-UHFFFAOYSA-N
XLogP5.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one (CID 44585534) is 7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one is CCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The InChIKey is UTJRUJPGOSPLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO2S/c1-2-21(19-4-3-9-27-19)15-10-13(14-5-7-17(23)16(22)11-14)6-8-18(15)24-20(25)12-26-21/h3-11H,2,12H2,1H3,(H,24,25).
What are the key properties of 7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one has a molecular weight of 401.89 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluorophenyl)-5-ethyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 44585534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).