4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile

C20H17FN2O — CID 91280124

IUPAC4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
SMILESCC1(C)Cc2ccc(F)cc2C(CC(=O)c2ccc(C#N)cc2)=N1
InChIInChI=1S/C20H17FN2O/c1-20(2)11-15-7-8-16(21)9-17(15)18(23-20)10-19(24)14-5-3-13(12-22)4-6-14/h3-9H,10-11H2,1-2H3
InChIKeyXMJPCKTYFTWOPC-UHFFFAOYSA-N
MW320.37 g/mol
LogP4.09
Rot. Bonds3

About 4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile

4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile (PubChem CID 91280124) has the molecular formula C20H17FN2O and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
PubChem CID91280124
Molecular FormulaC20H17FN2O
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
SMILESCC1(C)Cc2ccc(F)cc2C(CC(=O)c2ccc(C#N)cc2)=N1
InChIInChI=1S/C20H17FN2O/c1-20(2)11-15-7-8-16(21)9-17(15)18(23-20)10-19(24)14-5-3-13(12-22)4-6-14/h3-9H,10-11H2,1-2H3
InChIKeyXMJPCKTYFTWOPC-UHFFFAOYSA-N
XLogP4.09
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile (CID 91280124) is 4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile is CC1(C)Cc2ccc(F)cc2C(CC(=O)c2ccc(C#N)cc2)=N1.
What is the InChIKey of 4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
The InChIKey is XMJPCKTYFTWOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O/c1-20(2)11-15-7-8-16(21)9-17(15)18(23-20)10-19(24)14-5-3-13(12-22)4-6-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile has a molecular weight of 320.37 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 91280124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).