2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C12H16FN3O — CID 82581731

IUPAC2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCC(C(N)=O)N1CCc2c(N)cc(F)cc2C1
InChIInChI=1S/C12H16FN3O/c1-7(12(15)17)16-3-2-10-8(6-16)4-9(13)5-11(10)14/h4-5,7H,2-3,6,14H2,1H3,(H2,15,17)
InChIKeyRHTWZSZNJYZYEN-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.64
Rot. Bonds2

About 2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 82581731) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID82581731
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCC(C(N)=O)N1CCc2c(N)cc(F)cc2C1
InChIInChI=1S/C12H16FN3O/c1-7(12(15)17)16-3-2-10-8(6-16)4-9(13)5-11(10)14/h4-5,7H,2-3,6,14H2,1H3,(H2,15,17)
InChIKeyRHTWZSZNJYZYEN-UHFFFAOYSA-N
XLogP0.64
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of 2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 82581731) is 2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for 2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for 2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is CC(C(N)=O)N1CCc2c(N)cc(F)cc2C1.
What is the InChIKey of 2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is RHTWZSZNJYZYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-7(12(15)17)16-3-2-10-8(6-16)4-9(13)5-11(10)14/h4-5,7H,2-3,6,14H2,1H3,(H2,15,17).
What are the key properties of 2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 237.28 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 82581731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).