3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile

C24H15FN2O2S2 — CID 11464996

IUPAC3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)C(c2cccs2)(c2cccs2)OCC(=O)N3)c1
InChIInChI=1S/C24H15FN2O2S2/c25-18-10-15(13-26)9-17(11-18)16-5-6-20-19(12-16)24(21-3-1-7-30-21,22-4-2-8-31-22)29-14-23(28)27-20/h1-12H,14H2,(H,27,28)
InChIKeyHTRKFNDRDKEPJZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.75
Rot. Bonds3

About 3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile

3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile (PubChem CID 11464996) has the molecular formula C24H15FN2O2S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
PubChem CID11464996
Molecular FormulaC24H15FN2O2S2
Molecular Weight446.53 g/mol
Exact Mass446.06
IUPAC Name3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)C(c2cccs2)(c2cccs2)OCC(=O)N3)c1
InChIInChI=1S/C24H15FN2O2S2/c25-18-10-15(13-26)9-17(11-18)16-5-6-20-19(12-16)24(21-3-1-7-30-21,22-4-2-8-31-22)29-14-23(28)27-20/h1-12H,14H2,(H,27,28)
InChIKeyHTRKFNDRDKEPJZ-UHFFFAOYSA-N
XLogP5.75
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile (CID 11464996) is 3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile is N#Cc1cc(F)cc(-c2ccc3c(c2)C(c2cccs2)(c2cccs2)OCC(=O)N3)c1.
What is the InChIKey of 3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
The InChIKey is HTRKFNDRDKEPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN2O2S2/c25-18-10-15(13-26)9-17(11-18)16-5-6-20-19(12-16)24(21-3-1-7-30-21,22-4-2-8-31-22)29-14-23(28)27-20/h1-12H,14H2,(H,27,28).
What are the key properties of 3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile?
3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile has a molecular weight of 446.53 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-oxo-5,5-dithiophen-2-yl-1H-4,1-benzoxazepin-7-yl)benzonitrile is sourced from PubChem (CID 11464996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).