3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one

C17H16N2O2 — CID 16727391

IUPAC3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one
SMILESCOc1ccc(CNc2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H16N2O2/c1-21-14-8-6-12(7-9-14)11-18-16-10-13-4-2-3-5-15(13)17(20)19-16/h2-10H,11H2,1H3,(H2,18,19,20)
InChIKeyIVAZHCBVWOTYMP-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.15
Rot. Bonds4

About 3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one

3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one (PubChem CID 16727391) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one
PubChem CID16727391
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one
SMILESCOc1ccc(CNc2cc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H16N2O2/c1-21-14-8-6-12(7-9-14)11-18-16-10-13-4-2-3-5-15(13)17(20)19-16/h2-10H,11H2,1H3,(H2,18,19,20)
InChIKeyIVAZHCBVWOTYMP-UHFFFAOYSA-N
XLogP3.15
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylbutylamino)-2H-isoquinolin-1-one
CID 54939442
3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one
CID 114100793
3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
CID 63011954
3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one
CID 106144792
3-[(4-methoxyphenyl)methylamino]-6-methyl-4-phenyl-1H-pyridin-2-one
CID 155908549
3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one
CID 107153160
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one
CID 65047998
2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione
CID 82457482
3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one
CID 95763189
6-bromo-7-[(4-methoxyphenyl)methylamino]-2-methyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 167185234
N-[(4-methoxyphenyl)methyl]-9H-pyrido[2,3-b]indol-4-amine
CID 135060180
6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 82457676

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one (CID 16727391) is 3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one is COc1ccc(CNc2cc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one?
The InChIKey is IVAZHCBVWOTYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-14-8-6-12(7-9-14)11-18-16-10-13-4-2-3-5-15(13)17(20)19-16/h2-10H,11H2,1H3,(H2,18,19,20).
What are the key properties of 3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one?
3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one has a molecular weight of 280.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one is sourced from PubChem (CID 16727391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).