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

C15H13BrN2O — CID 104809284

IUPAC2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1Cc1ccc(Br)cn1
InChIInChI=1S/C15H13BrN2O/c16-12-5-6-13(17-9-12)10-18-8-7-11-3-1-2-4-14(11)15(18)19/h1-6,9H,7-8,10H2
InChIKeyKGIQNDZQTIEUDR-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.04
Rot. Bonds2

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

2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104809284) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104809284
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1Cc1ccc(Br)cn1
InChIInChI=1S/C15H13BrN2O/c16-12-5-6-13(17-9-12)10-18-8-7-11-3-1-2-4-14(11)15(18)19/h1-6,9H,7-8,10H2
InChIKeyKGIQNDZQTIEUDR-UHFFFAOYSA-N
XLogP3.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-aminopyrazin-2-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 103057379
6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid
CID 106903727
1-[(5-bromo-2-pyridinyl)methyl]-2,3-dihydroindol-6-amine
CID 104798255
2-(1,3,4-oxadiazol-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 166912638
1-[(5-bromo-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 115741374
2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501216
1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
CID 23438151
1-[(5-bromo-2-pyridinyl)methyl]-3-methyl-1,3-diazinan-2-one
CID 171846505
2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501218
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083
10-[(5-bromo-2-pyridinyl)methyl]-6,10-diazaspiro[4.6]undecane-7,11-dione
CID 104812836

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 104809284) is 2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1Cc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is KGIQNDZQTIEUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-12-5-6-13(17-9-12)10-18-8-7-11-3-1-2-4-14(11)15(18)19/h1-6,9H,7-8,10H2.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one?
2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 317.19 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104809284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).