1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline

C17H21BrN2O — CID 106543196

IUPAC1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline
SMILESCOc1cccc2c(N3CCCCCC3CBr)nccc12
InChIInChI=1S/C17H21BrN2O/c1-21-16-8-5-7-15-14(16)9-10-19-17(15)20-11-4-2-3-6-13(20)12-18/h5,7-10,13H,2-4,6,11-12H2,1H3
InChIKeyFBKRORAGDWFDMG-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.39
Rot. Bonds3

About 1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline

1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline (PubChem CID 106543196) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline.

Molecular Properties

Compound Name1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline
PubChem CID106543196
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline
SMILESCOc1cccc2c(N3CCCCCC3CBr)nccc12
InChIInChI=1S/C17H21BrN2O/c1-21-16-8-5-7-15-14(16)9-10-19-17(15)20-11-4-2-3-6-13(20)12-18/h5,7-10,13H,2-4,6,11-12H2,1H3
InChIKeyFBKRORAGDWFDMG-UHFFFAOYSA-N
XLogP4.39
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(5-methoxyisoquinolin-1-yl)piperidin-2-yl]-N-methylmethanamine
CID 106540539
[1-(5-methoxyisoquinolin-1-yl)pyrrolidin-2-yl]methanamine
CID 106540997
1-(5-methoxyisoquinolin-1-yl)piperidine-2-carbaldehyde
CID 106542383
1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline
CID 106542924
1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol
CID 106543195
5-methoxy-N-[(1-methylpiperidin-2-yl)methyl]isoquinolin-1-amine
CID 106538194
1-(5-methoxyisoquinolin-1-yl)piperidin-4-ol
CID 106541346
2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyrazine
CID 83063668
4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine
CID 103386490
5-methoxy-1-(2-methylpiperazin-1-yl)isoquinoline
CID 106542347
(1-isoquinolin-1-ylazepan-2-yl)methanamine
CID 116640341
3-ethyl-1-(5-methoxyisoquinolin-1-yl)piperidin-4-amine
CID 106540923

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline?
The IUPAC name of 1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline (CID 106543196) is 1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline.
What is the SMILES notation for 1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline?
The canonical SMILES for 1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline is COc1cccc2c(N3CCCCCC3CBr)nccc12.
What is the InChIKey of 1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline?
The InChIKey is FBKRORAGDWFDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-21-16-8-5-7-15-14(16)9-10-19-17(15)20-11-4-2-3-6-13(20)12-18/h5,7-10,13H,2-4,6,11-12H2,1H3.
What are the key properties of 1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline?
1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline has a molecular weight of 349.27 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline is sourced from PubChem (CID 106543196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).