2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

C18H19NO — CID 104501216

IUPAC2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)cc(CN2CCc3ccccc3C2=O)c1
InChIInChI=1S/C18H19NO/c1-13-9-14(2)11-15(10-13)12-19-8-7-16-5-3-4-6-17(16)18(19)20/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyIVAJZGMRCMQUQD-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.50
Rot. Bonds2

About 2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one

2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104501216) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104501216
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)cc(CN2CCc3ccccc3C2=O)c1
InChIInChI=1S/C18H19NO/c1-13-9-14(2)11-15(10-13)12-19-8-7-16-5-3-4-6-17(16)18(19)20/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyIVAJZGMRCMQUQD-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501218
2-benzyl-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318227
2-[(3,5-difluorophenyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 105409234
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
propane;2-prop-2-enyl-3,4-dihydroisoquinolin-1-one
CID 91165098
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 115773462
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 112706164
2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 166912638
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501306

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 104501216) is 2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)cc(CN2CCc3ccccc3C2=O)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IVAJZGMRCMQUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-13-9-14(2)11-15(10-13)12-19-8-7-16-5-3-4-6-17(16)18(19)20/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 265.36 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104501216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).