4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one

C12H15FN2O — CID 82127868

IUPAC4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one
SMILESCCN1CC(CN)c2ccc(F)cc2C1=O
InChIInChI=1S/C12H15FN2O/c1-2-15-7-8(6-14)10-4-3-9(13)5-11(10)12(15)16/h3-5,8H,2,6-7,14H2,1H3
InChIKeyJUMHJIRYZZPYOV-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.34
Rot. Bonds2

About 4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one

4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one (PubChem CID 82127868) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one
PubChem CID82127868
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one
SMILESCCN1CC(CN)c2ccc(F)cc2C1=O
InChIInChI=1S/C12H15FN2O/c1-2-15-7-8(6-14)10-4-3-9(13)5-11(10)12(15)16/h3-5,8H,2,6-7,14H2,1H3
InChIKeyJUMHJIRYZZPYOV-UHFFFAOYSA-N
XLogP1.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one (CID 82127868) is 4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one is CCN1CC(CN)c2ccc(F)cc2C1=O.
What is the InChIKey of 4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one?
The InChIKey is JUMHJIRYZZPYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-2-15-7-8(6-14)10-4-3-9(13)5-11(10)12(15)16/h3-5,8H,2,6-7,14H2,1H3.
What are the key properties of 4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one?
4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one has a molecular weight of 222.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-ethyl-7-fluoro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 82127868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).