2-benzyl-7-tert-butylisoquinolin-1-one

C20H21NO — CID 177299372

IUPAC2-benzyl-7-tert-butylisoquinolin-1-one
SMILESCC(C)(C)c1ccc2ccn(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C20H21NO/c1-20(2,3)17-10-9-16-11-12-21(19(22)18(16)13-17)14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeyZEQGXRANOSHBJH-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.35
Rot. Bonds2

About 2-benzyl-7-tert-butylisoquinolin-1-one

2-benzyl-7-tert-butylisoquinolin-1-one (PubChem CID 177299372) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-benzyl-7-tert-butylisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-7-tert-butylisoquinolin-1-one
PubChem CID177299372
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2-benzyl-7-tert-butylisoquinolin-1-one
SMILESCC(C)(C)c1ccc2ccn(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C20H21NO/c1-20(2,3)17-10-9-16-11-12-21(19(22)18(16)13-17)14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeyZEQGXRANOSHBJH-UHFFFAOYSA-N
XLogP4.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[(7-benzyl-1-oxoisoquinolin-2-yl)methyl]benzoate
CID 67558558
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
5-benzyl-2-methylfuro[3,2-c]pyridin-4-one
CID 118027012
2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one
CID 171782193
2-benzyl-6-(furan-3-yl)isoquinolin-1-one
CID 171782197
2-[(4-fluorophenyl)methyl]isoquinolin-1-one
CID 9354445
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
7-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]isoquinolin-1-one
CID 10075227
1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187
N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 2095659
1-benzyl-6-[4-(trifluoromethyl)phenyl]indole
CID 22032920
1-benzyl-2-methylpyridin-4-one
CID 154013206

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-tert-butylisoquinolin-1-one?
The IUPAC name of 2-benzyl-7-tert-butylisoquinolin-1-one (CID 177299372) is 2-benzyl-7-tert-butylisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-7-tert-butylisoquinolin-1-one?
The canonical SMILES for 2-benzyl-7-tert-butylisoquinolin-1-one is CC(C)(C)c1ccc2ccn(Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of 2-benzyl-7-tert-butylisoquinolin-1-one?
The InChIKey is ZEQGXRANOSHBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-20(2,3)17-10-9-16-11-12-21(19(22)18(16)13-17)14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3.
What are the key properties of 2-benzyl-7-tert-butylisoquinolin-1-one?
2-benzyl-7-tert-butylisoquinolin-1-one has a molecular weight of 291.39 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-tert-butylisoquinolin-1-one is sourced from PubChem (CID 177299372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).