2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one

C20H19Cl2NO — CID 166818167

IUPAC2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one
SMILESC=C(CC)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C20H19Cl2NO/c1-3-13(2)18-17(21)11-16-15(19(18)22)9-10-23(20(16)24)12-14-7-5-4-6-8-14/h4-8,11H,2-3,9-10,12H2,1H3
InChIKeyCGDOZHZSTMWCDR-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.62
Rot. Bonds4

About 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one

2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one (PubChem CID 166818167) has the molecular formula C20H19Cl2NO and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one
PubChem CID166818167
Molecular FormulaC20H19Cl2NO
Molecular Weight360.28 g/mol
Exact Mass359.08
IUPAC Name2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one
SMILESC=C(CC)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C20H19Cl2NO/c1-3-13(2)18-17(21)11-16-15(19(18)22)9-10-23(20(16)24)12-14-7-5-4-6-8-14/h4-8,11H,2-3,9-10,12H2,1H3
InChIKeyCGDOZHZSTMWCDR-UHFFFAOYSA-N
XLogP5.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 71456615
6-Chloro-2-ethyl-1H-benz[de]isoquinoline-1,3(2H)-dione
CID 2842933
2-(2-Chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 587557
2-(5-Selenocyanato-pentyl)-6-chlorobenzo-[de]isoquinoline-1,3-dione
CID 53324516
(13aS)-11-chloro-10-iodo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168280199
2-(3-chlorobenzyl)-1,3(2H,4H)-isoquinolinedione
CID 1475564
Yqgabqdoefqykk-uhfffaoysa-
CID 10548245
6,7-Dichloro-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 5124048
6-Chloro-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
CID 10383404
10-Chloro-15-[2-(methylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10854529
6-[3-Chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217408
6-((3-Chlorophenyl)ethynyl)-3,4-dihydroisoquinolin-1(2h)-one
CID 53321183

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one (CID 166818167) is 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one is C=C(CC)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one?
The InChIKey is CGDOZHZSTMWCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO/c1-3-13(2)18-17(21)11-16-15(19(18)22)9-10-23(20(16)24)12-14-7-5-4-6-8-14/h4-8,11H,2-3,9-10,12H2,1H3.
What are the key properties of 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one?
2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one has a molecular weight of 360.28 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-but-1-en-2-yl-5,7-dichloro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166818167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).