3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide

C18H16FN3O — CID 127031818

IUPAC3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(F)c1
InChIInChI=1S/C18H16FN3O/c19-15-3-1-2-13(8-15)17(10-20)18(23)22-16-5-4-14-11-21-7-6-12(14)9-16/h1-9,11,17H,10,20H2,(H,22,23)
InChIKeyMLQKYFPACBDBKH-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.05
Rot. Bonds4

About 3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide

3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide (PubChem CID 127031818) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide.

Molecular Properties

Compound Name3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide
PubChem CID127031818
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(F)c1
InChIInChI=1S/C18H16FN3O/c19-15-3-1-2-13(8-15)17(10-20)18(23)22-16-5-4-14-11-21-7-6-12(14)9-16/h1-9,11,17H,10,20H2,(H,22,23)
InChIKeyMLQKYFPACBDBKH-UHFFFAOYSA-N
XLogP3.05
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide?
The IUPAC name of 3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide (CID 127031818) is 3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide.
What is the SMILES notation for 3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide?
The canonical SMILES for 3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide is NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(F)c1.
What is the InChIKey of 3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide?
The InChIKey is MLQKYFPACBDBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c19-15-3-1-2-13(8-15)17(10-20)18(23)22-16-5-4-14-11-21-7-6-12(14)9-16/h1-9,11,17H,10,20H2,(H,22,23).
What are the key properties of 3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide?
3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide has a molecular weight of 309.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide is sourced from PubChem (CID 127031818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).