2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone

C24H23NO — CID 146163387

IUPAC2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone
SMILESO=C(CC1CN(Cc2ccccc2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C24H23NO/c26-24(20-11-5-2-6-12-20)15-22-18-25(16-19-9-3-1-4-10-19)17-21-13-7-8-14-23(21)22/h1-14,22H,15-18H2
InChIKeyFWBFSIHIUDRMHM-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.06
Rot. Bonds5

About 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone

2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone (PubChem CID 146163387) has the molecular formula C24H23NO and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone
PubChem CID146163387
Molecular FormulaC24H23NO
Molecular Weight341.45 g/mol
Exact Mass341.18
IUPAC Name2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone
SMILESO=C(CC1CN(Cc2ccccc2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C24H23NO/c26-24(20-11-5-2-6-12-20)15-22-18-25(16-19-9-3-1-4-10-19)17-21-13-7-8-14-23(21)22/h1-14,22H,15-18H2
InChIKeyFWBFSIHIUDRMHM-UHFFFAOYSA-N
XLogP5.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibenzyl-3,4-dihydro-1H-isoquinoline
CID 135053737
1-benzyl-3-methyl-5-phenacylpiperidin-4-one
CID 21498288
(4S)-2-benzyl-4-fluoro-3,4-dihydro-1H-isoquinoline
CID 7202580
2-benzyl-4-tert-butyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 118072736
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone
CID 24766664
(4S)-2-benzyl-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-4-amine
CID 129403964
2-[2-(1,2-benzothiazol-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 166307729
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263019
methyl 2-(1-benzyl-4-methylidenepyrrolidin-3-yl)acetate
CID 15265293
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(furan-3-yl)ethanone
CID 66419755
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone?
The IUPAC name of 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone (CID 146163387) is 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone is O=C(CC1CN(Cc2ccccc2)Cc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone?
The InChIKey is FWBFSIHIUDRMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO/c26-24(20-11-5-2-6-12-20)15-22-18-25(16-19-9-3-1-4-10-19)17-21-13-7-8-14-23(21)22/h1-14,22H,15-18H2.
What are the key properties of 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone?
2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone has a molecular weight of 341.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone is sourced from PubChem (CID 146163387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).