4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one

C19H16ClF2NO — CID 162350084

IUPAC4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one
SMILESC=C(CC)C1CN(c2c(F)cccc2Cl)C(=O)c2cc(F)ccc21
InChIInChI=1S/C19H16ClF2NO/c1-3-11(2)15-10-23(18-16(20)5-4-6-17(18)22)19(24)14-9-12(21)7-8-13(14)15/h4-9,15H,2-3,10H2,1H3
InChIKeyVAUKZJHYLGDVEX-UHFFFAOYSA-N
MW347.79 g/mol
LogP5.33
Rot. Bonds3

About 4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one

4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one (PubChem CID 162350084) has the molecular formula C19H16ClF2NO and a molecular weight of 347.79 g/mol. Its IUPAC name is 4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one
PubChem CID162350084
Molecular FormulaC19H16ClF2NO
Molecular Weight347.79 g/mol
Exact Mass347.09
IUPAC Name4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one
SMILESC=C(CC)C1CN(c2c(F)cccc2Cl)C(=O)c2cc(F)ccc21
InChIInChI=1S/C19H16ClF2NO/c1-3-11(2)15-10-23(18-16(20)5-4-6-17(18)22)19(24)14-9-12(21)7-8-13(14)15/h4-9,15H,2-3,10H2,1H3
InChIKeyVAUKZJHYLGDVEX-UHFFFAOYSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.79
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one (CID 162350084) is 4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one is C=C(CC)C1CN(c2c(F)cccc2Cl)C(=O)c2cc(F)ccc21.
What is the InChIKey of 4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one?
The InChIKey is VAUKZJHYLGDVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO/c1-3-11(2)15-10-23(18-16(20)5-4-6-17(18)22)19(24)14-9-12(21)7-8-13(14)15/h4-9,15H,2-3,10H2,1H3.
What are the key properties of 4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one?
4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one has a molecular weight of 347.79 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 162350084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).