2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one

C24H23NO — CID 71660621

IUPAC2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCc1ccc(C2c3ccccc3CC(=O)N2Cc2ccccc2)cc1C
InChIInChI=1S/C24H23NO/c1-17-12-13-21(14-18(17)2)24-22-11-7-6-10-20(22)15-23(26)25(24)16-19-8-4-3-5-9-19/h3-14,24H,15-16H2,1-2H3
InChIKeyAJNYCUDHXNNZMF-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.98
Rot. Bonds3

About 2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one

2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 71660621) has the molecular formula C24H23NO and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID71660621
Molecular FormulaC24H23NO
Molecular Weight341.45 g/mol
Exact Mass341.18
IUPAC Name2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCc1ccc(C2c3ccccc3CC(=O)N2Cc2ccccc2)cc1C
InChIInChI=1S/C24H23NO/c1-17-12-13-21(14-18(17)2)24-22-11-7-6-10-20(22)15-23(26)25(24)16-19-8-4-3-5-9-19/h3-14,24H,15-16H2,1-2H3
InChIKeyAJNYCUDHXNNZMF-UHFFFAOYSA-N
XLogP4.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
CID 132992446
1-benzyl-5-(3,4-dimethylphenyl)-1,3-diazinan-2-one
CID 59057342
(1R)-2-benzyl-N-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096484
(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096463
ethyl 1-[(1R)-2-benzyl-3-oxo-1,4-dihydroisoquinoline-1-carbonyl]piperidine-4-carboxylate
CID 95096486
1-benzyl-7-methyl-3H-indol-2-one
CID 100995763
2-benzyl-N-(furan-2-ylmethyl)-N-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147717
2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide
CID 53147714
2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147686
(1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide
CID 95096455
1-benzyl-4-phenylazetidin-2-one;ethane
CID 91301101
4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
CID 175653616

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one (CID 71660621) is 2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one is Cc1ccc(C2c3ccccc3CC(=O)N2Cc2ccccc2)cc1C.
What is the InChIKey of 2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is AJNYCUDHXNNZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO/c1-17-12-13-21(14-18(17)2)24-22-11-7-6-10-20(22)15-23(26)25(24)16-19-8-4-3-5-9-19/h3-14,24H,15-16H2,1-2H3.
What are the key properties of 2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one?
2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 341.45 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3,4-dimethylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71660621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).