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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Related Compounds

(1-ethyl-6-fluoro-2,3-dihydroindol-3-yl)methanamine
CID 82277196
(3S)-3-(aminomethyl)-6-fluoro-2-methyl-3H-isoindol-1-one
CID 125454965
4-(aminomethyl)-7-fluoro-3,4-dihydro-2H-naphthalen-1-one
CID 82505065
(6-fluoro-1-methyl-2,3-dihydroindol-3-yl)methanamine
CID 82277185
4-ethyl-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 82125678
(5-fluoro-1-propan-2-yl-2,3-dihydroindol-3-yl)methanamine
CID 83861224
[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanamine
CID 98041428
6-fluoro-3-(hydroxymethyl)-2,3-dihydroinden-1-one
CID 174821634
2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one
CID 69241636
(3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride
CID 67168432
4-(2-aminoethyl)-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 84624080
[2-(2-bromo-4-fluorophenyl)-1-ethylpiperidin-3-yl]methanamine
CID 114060907

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).