7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one

C20H16ClNO2S — CID 11303189

IUPAC7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESCC1(c2cccs2)OCC(=O)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C20H16ClNO2S/c1-20(18-6-3-9-25-18)16-11-14(13-4-2-5-15(21)10-13)7-8-17(16)22-19(23)12-24-20/h2-11H,12H2,1H3,(H,22,23)
InChIKeyXFVYNJHCIDTYEO-UHFFFAOYSA-N
MW369.87 g/mol
LogP5.30
Rot. Bonds2

About 7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one

7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one (PubChem CID 11303189) has the molecular formula C20H16ClNO2S and a molecular weight of 369.87 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
PubChem CID11303189
Molecular FormulaC20H16ClNO2S
Molecular Weight369.87 g/mol
Exact Mass369.06
IUPAC Name7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESCC1(c2cccs2)OCC(=O)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C20H16ClNO2S/c1-20(18-6-3-9-25-18)16-11-14(13-4-2-5-15(21)10-13)7-8-17(16)22-19(23)12-24-20/h2-11H,12H2,1H3,(H,22,23)
InChIKeyXFVYNJHCIDTYEO-UHFFFAOYSA-N
XLogP5.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one (CID 11303189) is 7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one is CC1(c2cccs2)OCC(=O)Nc2ccc(-c3cccc(Cl)c3)cc21.
What is the InChIKey of 7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The InChIKey is XFVYNJHCIDTYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2S/c1-20(18-6-3-9-25-18)16-11-14(13-4-2-5-15(21)10-13)7-8-17(16)22-19(23)12-24-20/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of 7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one has a molecular weight of 369.87 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 11303189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).