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

C22H19ClFNO2S — CID 11464170

IUPAC7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESCCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C22H19ClFNO2S/c1-2-9-22(20-4-3-10-28-20)16-11-14(15-5-7-18(24)17(23)12-15)6-8-19(16)25-21(26)13-27-22/h3-8,10-12H,2,9,13H2,1H3,(H,25,26)
InChIKeyQBINHQGBESEKBY-UHFFFAOYSA-N
MW415.92 g/mol
LogP6.22
Rot. Bonds4

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

7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one (PubChem CID 11464170) has the molecular formula C22H19ClFNO2S and a molecular weight of 415.92 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
PubChem CID11464170
Molecular FormulaC22H19ClFNO2S
Molecular Weight415.92 g/mol
Exact Mass415.08
IUPAC Name7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESCCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C22H19ClFNO2S/c1-2-9-22(20-4-3-10-28-20)16-11-14(15-5-7-18(24)17(23)12-15)6-8-19(16)25-21(26)13-27-22/h3-8,10-12H,2,9,13H2,1H3,(H,25,26)
InChIKeyQBINHQGBESEKBY-UHFFFAOYSA-N
XLogP6.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 56.22
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-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one (CID 11464170) is 7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one is CCCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The InChIKey is QBINHQGBESEKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO2S/c1-2-9-22(20-4-3-10-28-20)16-11-14(15-5-7-18(24)17(23)12-15)6-8-19(16)25-21(26)13-27-22/h3-8,10-12H,2,9,13H2,1H3,(H,25,26).
What are the key properties of 7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
7-(3-chloro-4-fluorophenyl)-5-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one has a molecular weight of 415.92 g/mol, XLogP of 6.22, 4 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-propyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 11464170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).