6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

C16H15BrN2O2 — CID 178067555

IUPAC6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(Br)cc2c1C(=O)N(Cc1ccncc1)CC2
InChIInChI=1S/C16H15BrN2O2/c1-21-14-9-13(17)8-12-4-7-19(16(20)15(12)14)10-11-2-5-18-6-3-11/h2-3,5-6,8-9H,4,7,10H2,1H3
InChIKeyDTKGLBPBNWGNKV-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.05
Rot. Bonds3

About 6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 178067555) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID178067555
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(Br)cc2c1C(=O)N(Cc1ccncc1)CC2
InChIInChI=1S/C16H15BrN2O2/c1-21-14-9-13(17)8-12-4-7-19(16(20)15(12)14)10-11-2-5-18-6-3-11/h2-3,5-6,8-9H,4,7,10H2,1H3
InChIKeyDTKGLBPBNWGNKV-UHFFFAOYSA-N
XLogP3.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 167632175
2-benzyl-7-methoxy-8-phenyl-3,4-dihydroisoquinolin-1-one
CID 23344332
6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 170259815
2-(3-aminopropyl)-6,8-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 94694165
4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one
CID 66890021
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 169225803
CID 167657219
CID 167657219
6-bromo-2-cyclopropyl-8-(difluoromethoxy)-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-hydroxy-3,4-dihydroisoquinolin-1-one;6-bromo-2-cyclopropyl-8-methoxy-3,4-dihydroisoquinolin-1-one
CID 167654911
2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 175867188
2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one
CID 166465199
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 178067555) is 6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(Br)cc2c1C(=O)N(Cc1ccncc1)CC2.
What is the InChIKey of 6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is DTKGLBPBNWGNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-21-14-9-13(17)8-12-4-7-19(16(20)15(12)14)10-11-2-5-18-6-3-11/h2-3,5-6,8-9H,4,7,10H2,1H3.
What are the key properties of 6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 347.21 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 178067555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).