1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one

C16H16N2O — CID 69270610

IUPAC1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESNC1NC(=O)Cc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C16H16N2O/c17-16-14-9-12(8-11-4-2-1-3-5-11)6-7-13(14)10-15(19)18-16/h1-7,9,16H,8,10,17H2,(H,18,19)
InChIKeyJKXCVFKYUYSYHH-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.91
Rot. Bonds2

About 1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one

1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 69270610) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID69270610
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESNC1NC(=O)Cc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C16H16N2O/c17-16-14-9-12(8-11-4-2-1-3-5-11)6-7-13(14)10-15(19)18-16/h1-7,9,16H,8,10,17H2,(H,18,19)
InChIKeyJKXCVFKYUYSYHH-UHFFFAOYSA-N
XLogP1.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one (CID 69270610) is 1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one is NC1NC(=O)Cc2ccc(Cc3ccccc3)cc21.
What is the InChIKey of 1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is JKXCVFKYUYSYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-16-14-9-12(8-11-4-2-1-3-5-11)6-7-13(14)10-15(19)18-16/h1-7,9,16H,8,10,17H2,(H,18,19).
What are the key properties of 1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one?
1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 252.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-benzyl-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 69270610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).