2-Fluoro-5-[[3-oxoisobenzofuran-1(3H)-ylidene]methyl]benzonitrile - CAS 763114-25-6
Catalog: |
BB035548 |
Product Name: |
2-Fluoro-5-[[3-oxoisobenzofuran-1(3H)-ylidene]methyl]benzonitrile |
CAS: |
763114-25-6 |
Synonyms: |
2-fluoro-5-[(Z)-(3-oxo-1-isobenzofuranylidene)methyl]benzonitrile; 2-fluoro-5-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile |
IUPAC Name: | 2-fluoro-5-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile |
Description: | Intermediate in the preparation of poly (ADP-ribose) polymerase (PARP) inhibitors. |
Molecular Weight: | 265.24 |
Molecular Formula: | C16H8FNO2 |
Canonical SMILES: | C1=CC=C2C(=C1)C(=CC3=CC(=C(C=C3)F)C#N)OC2=O |
InChI: | InChI=1S/C16H8FNO2/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(19)20-15/h1-8H/b15-8- |
InChI Key: | MMPHWTMMVPBHRZ-NVNXTCNLSA-N |
MDL: | MFCD13181869 |
LogP: | 3.36588 |
Publication Number | Title | Priority Date |
WO-2021097046-A1 | Anti-cancer nuclear hormone receptor-targeting compounds | 20191113 |
US-2020360523-A1 | Anti-cancer nuclear hormone receptor-targeting compounds | 20190514 |
WO-2020232119-A1 | Anti-cancer nuclear hormone receptor-targeting compounds | 20190514 |
US-2019375732-A1 | Anti-cancer nuclear hormone receptor-targeting compounds | 20180514 |
WO-2019222272-A1 | Anti-cancer nuclear hormone receptor-targeting compounds | 20180514 |
Complexity: | 478 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 265.05390666 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 265.05390666 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 50.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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