2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

C17H21NO — CID 23366884

IUPAC2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCC12CCC(=O)C=C1CCN(Cc1ccccc1)C2
InChIInChI=1S/C17H21NO/c1-17-9-7-16(19)11-15(17)8-10-18(13-17)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3
InChIKeyLNBWHZNWSJJWFX-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.19
Rot. Bonds2

About 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one

2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (PubChem CID 23366884) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
PubChem CID23366884
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
SMILESCC12CCC(=O)C=C1CCN(Cc1ccccc1)C2
InChIInChI=1S/C17H21NO/c1-17-9-7-16(19)11-15(17)8-10-18(13-17)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3
InChIKeyLNBWHZNWSJJWFX-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8a-benzyl-2-ethyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 59214126
1-benzyl-3,3-dimethoxypiperidin-4-one
CID 66780961
8a-benzyl-2-(furan-2-ylmethyl)-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 59214068
1-benzyl-3,3-dimethylpiperidin-4-one;1-benzylpiperidin-4-one
CID 159724836
1-benzyl-3,3-difluoropiperidin-4-one;hydrate
CID 138393770
4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline
CID 124566342
magnesium;1-benzyl-3-methylpyrrolidin-3-ol;1-benzylpyrrolidin-3-one;carbanide;bromide
CID 158554768
1-benzylpiperidin-4-one;butane
CID 70571840
1-benzyl-3-methyl-3-(3-oxobutyl)piperidin-4-one
CID 67096752
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
(3S)-1-benzyl-3-bromo-3-methylpiperidine
CID 97176093

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one (CID 23366884) is 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is CC12CCC(=O)C=C1CCN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is LNBWHZNWSJJWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-17-9-7-16(19)11-15(17)8-10-18(13-17)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one?
2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 255.36 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 23366884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).