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

C20H15ClFNO2S — CID 11292160

IUPAC7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C20H15ClFNO2S/c1-20(18-3-2-8-26-18)14-9-12(13-4-6-16(22)15(21)10-13)5-7-17(14)23-19(24)11-25-20/h2-10H,11H2,1H3,(H,23,24)
InChIKeyYVKXRROWKVFOLA-UHFFFAOYSA-N
MW387.86 g/mol
LogP5.44
Rot. Bonds2

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

7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one (PubChem CID 11292160) has the molecular formula C20H15ClFNO2S and a molecular weight of 387.86 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
PubChem CID11292160
Molecular FormulaC20H15ClFNO2S
Molecular Weight387.86 g/mol
Exact Mass387.05
IUPAC Name7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESCC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C20H15ClFNO2S/c1-20(18-3-2-8-26-18)14-9-12(13-4-6-16(22)15(21)10-13)5-7-17(14)23-19(24)11-25-20/h2-10H,11H2,1H3,(H,23,24)
InChIKeyYVKXRROWKVFOLA-UHFFFAOYSA-N
XLogP5.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.86
LogP ≤ 55.44
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-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one (CID 11292160) is 7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one is CC1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The InChIKey is YVKXRROWKVFOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO2S/c1-20(18-3-2-8-26-18)14-9-12(13-4-6-16(22)15(21)10-13)5-7-17(14)23-19(24)11-25-20/h2-10H,11H2,1H3,(H,23,24).
What are the key properties of 7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one?
7-(3-chloro-4-fluorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one has a molecular weight of 387.86 g/mol, XLogP of 5.44, 2 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-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 11292160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).