7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one

C15H14BrN3O — CID 104797226

IUPAC7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESNc1ccc2c(c1)C(=O)N(Cc1cncc(Br)c1)CC2
InChIInChI=1S/C15H14BrN3O/c16-12-5-10(7-18-8-12)9-19-4-3-11-1-2-13(17)6-14(11)15(19)20/h1-2,5-8H,3-4,9,17H2
InChIKeyJZLBFLQRRGGRGN-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.62
Rot. Bonds2

About 7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one

7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104797226) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104797226
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESNc1ccc2c(c1)C(=O)N(Cc1cncc(Br)c1)CC2
InChIInChI=1S/C15H14BrN3O/c16-12-5-10(7-18-8-12)9-19-4-3-11-1-2-13(17)6-14(11)15(19)20/h1-2,5-8H,3-4,9,17H2
InChIKeyJZLBFLQRRGGRGN-UHFFFAOYSA-N
XLogP2.62
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 105403399
1-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydroquinolin-4-one
CID 113454245
4-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 104798338
7-amino-2-(2-propylsulfonylethyl)-3,4-dihydroisoquinolin-1-one
CID 106724731
4-(7-amino-1-oxo-3,4-dihydroisoquinolin-2-yl)-2,2-dimethylbutanenitrile
CID 65253226
7-amino-2-[3-(2-methoxyethoxy)propyl]-3,4-dihydroisoquinolin-1-one
CID 103409761
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazin-2-one
CID 104810261
7-amino-2-[2-(oxolan-2-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 65161418
2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501216
2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
CID 79787950
2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
CID 79787613
1-[(5-bromo-2-pyridinyl)methyl]-2,3-dihydroindol-6-amine
CID 104798255

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 104797226) is 7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one is Nc1ccc2c(c1)C(=O)N(Cc1cncc(Br)c1)CC2.
What is the InChIKey of 7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is JZLBFLQRRGGRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-12-5-10(7-18-8-12)9-19-4-3-11-1-2-13(17)6-14(11)15(19)20/h1-2,5-8H,3-4,9,17H2.
What are the key properties of 7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 332.20 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104797226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).