3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile

C24H15FN2O4 — CID 68865225

IUPAC3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)C(c2ccoc2)(c2ccoc2)OCC(=O)N3)c1
InChIInChI=1S/C24H15FN2O4/c25-20-8-15(11-26)7-17(9-20)16-1-2-22-21(10-16)24(18-3-5-29-12-18,19-4-6-30-13-19)31-14-23(28)27-22/h1-10,12-13H,14H2,(H,27,28)
InChIKeyJNYGLAYLRBRGLR-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.81
Rot. Bonds3

About 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile

3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile (PubChem CID 68865225) has the molecular formula C24H15FN2O4 and a molecular weight of 414.39 g/mol. Its IUPAC name is 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile
PubChem CID68865225
Molecular FormulaC24H15FN2O4
Molecular Weight414.39 g/mol
Exact Mass414.10
IUPAC Name3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)C(c2ccoc2)(c2ccoc2)OCC(=O)N3)c1
InChIInChI=1S/C24H15FN2O4/c25-20-8-15(11-26)7-17(9-20)16-1-2-22-21(10-16)24(18-3-5-29-12-18,19-4-6-30-13-19)31-14-23(28)27-22/h1-10,12-13H,14H2,(H,27,28)
InChIKeyJNYGLAYLRBRGLR-UHFFFAOYSA-N
XLogP4.81
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile with MolForge

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Related Compounds

3-(5-ethyl-2-oxo-5-thiophen-2-yl-1H-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
CID 44585548
7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one
CID 68864080
3-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile;ethane;(E)-N-methylprop-1-en-1-amine
CID 143131707
6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
CID 150637759
3-fluoro-5-[2,4,4-tris(methylamino)-1,2-dihydro-3,1-benzoxazin-6-yl]benzonitrile
CID 174369020
7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 5327774
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
CID 172650817
tert-butyl 2-[5,5-bis(furan-2-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-cyanopyrrole-1-carboxylate
CID 68866011
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
CID 11439344
2-cyano-5-[5-(furan-2-yl)-5-methyl-2-oxo-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid
CID 68865249

Frequently Asked Questions

What is the IUPAC name of 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile (CID 68865225) is 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(-c2ccc3c(c2)C(c2ccoc2)(c2ccoc2)OCC(=O)N3)c1.
What is the InChIKey of 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile?
The InChIKey is JNYGLAYLRBRGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN2O4/c25-20-8-15(11-26)7-17(9-20)16-1-2-22-21(10-16)24(18-3-5-29-12-18,19-4-6-30-13-19)31-14-23(28)27-22/h1-10,12-13H,14H2,(H,27,28).
What are the key properties of 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile?
3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile has a molecular weight of 414.39 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 68865225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).