1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline

C17H21ClN2O — CID 106543197

IUPAC1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline
SMILESCOc1ccc2c(N3CCCCCC3CCl)nccc2c1
InChIInChI=1S/C17H21ClN2O/c1-21-15-6-7-16-13(11-15)8-9-19-17(16)20-10-4-2-3-5-14(20)12-18/h6-9,11,14H,2-5,10,12H2,1H3
InChIKeyUPBNJMNKUQMUED-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.23
Rot. Bonds3

About 1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline

1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline (PubChem CID 106543197) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline.

Molecular Properties

Compound Name1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline
PubChem CID106543197
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline
SMILESCOc1ccc2c(N3CCCCCC3CCl)nccc2c1
InChIInChI=1S/C17H21ClN2O/c1-21-15-6-7-16-13(11-15)8-9-19-17(16)20-10-4-2-3-5-14(20)12-18/h6-9,11,14H,2-5,10,12H2,1H3
InChIKeyUPBNJMNKUQMUED-UHFFFAOYSA-N
XLogP4.23
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.23
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-(2-ethylpiperazin-1-yl)-6-methoxyisoquinoline
CID 106542356
6-[2-(chloromethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106542592
1-(7-methoxyisoquinolin-1-yl)piperidine-2-carbaldehyde
CID 106542379
1-[1-(7-methoxyisoquinolin-1-yl)piperidin-2-yl]ethanone
CID 106536762
(1-isoquinolin-1-ylazepan-2-yl)methanamine
CID 116640341
1-(6-methoxyisoquinolin-1-yl)pyrrolidine-3,4-diol
CID 106673213
1-(4-ethylpiperazin-1-yl)-6-methoxyisoquinoline
CID 23155942
N-cyclopentyl-6-methoxyisoquinolin-1-amine
CID 106537185
[1-(7-methoxyisoquinolin-1-yl)-3-methylpyrrolidin-2-yl]methanamine
CID 106543635
1-(2-ethylimidazol-1-yl)-6-methoxyisoquinoline
CID 106543680
3-[2-(chloromethyl)azepan-1-yl]-1-methylpyrazin-2-one
CID 116638887
1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol
CID 106543195

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline?
The IUPAC name of 1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline (CID 106543197) is 1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline.
What is the SMILES notation for 1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline?
The canonical SMILES for 1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline is COc1ccc2c(N3CCCCCC3CCl)nccc2c1.
What is the InChIKey of 1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline?
The InChIKey is UPBNJMNKUQMUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-21-15-6-7-16-13(11-15)8-9-19-17(16)20-10-4-2-3-5-14(20)12-18/h6-9,11,14H,2-5,10,12H2,1H3.
What are the key properties of 1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline?
1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline has a molecular weight of 304.82 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)azepan-1-yl]-6-methoxyisoquinoline is sourced from PubChem (CID 106543197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).