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

C23H15ClFNO2S2 — CID 44585535

IUPAC7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(c2cccs2)(c2cccs2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1
InChIInChI=1S/C23H15ClFNO2S2/c24-17-12-15(5-7-18(17)25)14-6-8-19-16(11-14)23(20-3-1-9-29-20,21-4-2-10-30-21)28-13-22(27)26-19/h1-12H,13H2,(H,26,27)
InChIKeyJZBYYJURLHOPNX-UHFFFAOYSA-N
MW455.96 g/mol
LogP6.53
Rot. Bonds3

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

7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one (PubChem CID 44585535) has the molecular formula C23H15ClFNO2S2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one
PubChem CID44585535
Molecular FormulaC23H15ClFNO2S2
Molecular Weight455.96 g/mol
Exact Mass455.02
IUPAC Name7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(c2cccs2)(c2cccs2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1
InChIInChI=1S/C23H15ClFNO2S2/c24-17-12-15(5-7-18(17)25)14-6-8-19-16(11-14)23(20-3-1-9-29-20,21-4-2-10-30-21)28-13-22(27)26-19/h1-12H,13H2,(H,26,27)
InChIKeyJZBYYJURLHOPNX-UHFFFAOYSA-N
XLogP6.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.96
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one (CID 44585535) is 7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one is O=C1COC(c2cccs2)(c2cccs2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one?
The InChIKey is JZBYYJURLHOPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFNO2S2/c24-17-12-15(5-7-18(17)25)14-6-8-19-16(11-14)23(20-3-1-9-29-20,21-4-2-10-30-21)28-13-22(27)26-19/h1-12H,13H2,(H,26,27).
What are the key properties of 7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one?
7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one has a molecular weight of 455.96 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluorophenyl)-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 44585535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).