6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide

C14H13Br2N3O — CID 70654795

IUPAC6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide
SMILESBr.Nc1ncc(Br)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C14H12BrN3O.BrH/c15-10-6-12(13(16)18-7-10)8-1-2-11-9(5-8)3-4-17-14(11)19;/h1-2,5-7H,3-4H2,(H2,16,18)(H,17,19);1H
InChIKeyIRTWAXOZEYAWNU-UHFFFAOYSA-N
MW399.09 g/mol
LogP2.96
Rot. Bonds1

About 6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide

6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide (PubChem CID 70654795) has the molecular formula C14H13Br2N3O and a molecular weight of 399.09 g/mol. Its IUPAC name is 6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide.

Molecular Properties

Compound Name6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide
PubChem CID70654795
Molecular FormulaC14H13Br2N3O
Molecular Weight399.09 g/mol
Exact Mass396.94
IUPAC Name6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide
SMILESBr.Nc1ncc(Br)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C14H12BrN3O.BrH/c15-10-6-12(13(16)18-7-10)8-1-2-11-9(5-8)3-4-17-14(11)19;/h1-2,5-7H,3-4H2,(H2,16,18)(H,17,19);1H
InChIKeyIRTWAXOZEYAWNU-UHFFFAOYSA-N
XLogP2.96
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.09
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide?
The IUPAC name of 6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide (CID 70654795) is 6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide.
What is the SMILES notation for 6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide?
The canonical SMILES for 6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide is Br.Nc1ncc(Br)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide?
The InChIKey is IRTWAXOZEYAWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O.BrH/c15-10-6-12(13(16)18-7-10)8-1-2-11-9(5-8)3-4-17-14(11)19;/h1-2,5-7H,3-4H2,(H2,16,18)(H,17,19);1H.
What are the key properties of 6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide?
6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide has a molecular weight of 399.09 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-5-bromo-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one;hydrobromide is sourced from PubChem (CID 70654795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).