1,3-dibenzyl-7-(bromomethoxy)isoquinoline

C24H20BrNO — CID 141360263

IUPAC1,3-dibenzyl-7-(bromomethoxy)isoquinoline
SMILESBrCOc1ccc2cc(Cc3ccccc3)nc(Cc3ccccc3)c2c1
InChIInChI=1S/C24H20BrNO/c25-17-27-22-12-11-20-15-21(13-18-7-3-1-4-8-18)26-24(23(20)16-22)14-19-9-5-2-6-10-19/h1-12,15-16H,13-14,17H2
InChIKeyRYTFQOZHJJZBTL-UHFFFAOYSA-N
MW418.33 g/mol
LogP6.15
Rot. Bonds6

About 1,3-dibenzyl-7-(bromomethoxy)isoquinoline

1,3-dibenzyl-7-(bromomethoxy)isoquinoline (PubChem CID 141360263) has the molecular formula C24H20BrNO and a molecular weight of 418.33 g/mol. Its IUPAC name is 1,3-dibenzyl-7-(bromomethoxy)isoquinoline.

Molecular Properties

Compound Name1,3-dibenzyl-7-(bromomethoxy)isoquinoline
PubChem CID141360263
Molecular FormulaC24H20BrNO
Molecular Weight418.33 g/mol
Exact Mass417.07
IUPAC Name1,3-dibenzyl-7-(bromomethoxy)isoquinoline
SMILESBrCOc1ccc2cc(Cc3ccccc3)nc(Cc3ccccc3)c2c1
InChIInChI=1S/C24H20BrNO/c25-17-27-22-12-11-20-15-21(13-18-7-3-1-4-8-18)26-24(23(20)16-22)14-19-9-5-2-6-10-19/h1-12,15-16H,13-14,17H2
InChIKeyRYTFQOZHJJZBTL-UHFFFAOYSA-N
XLogP6.15
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-7-(bromomethoxy)isoquinoline?
The IUPAC name of 1,3-dibenzyl-7-(bromomethoxy)isoquinoline (CID 141360263) is 1,3-dibenzyl-7-(bromomethoxy)isoquinoline.
What is the SMILES notation for 1,3-dibenzyl-7-(bromomethoxy)isoquinoline?
The canonical SMILES for 1,3-dibenzyl-7-(bromomethoxy)isoquinoline is BrCOc1ccc2cc(Cc3ccccc3)nc(Cc3ccccc3)c2c1.
What is the InChIKey of 1,3-dibenzyl-7-(bromomethoxy)isoquinoline?
The InChIKey is RYTFQOZHJJZBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO/c25-17-27-22-12-11-20-15-21(13-18-7-3-1-4-8-18)26-24(23(20)16-22)14-19-9-5-2-6-10-19/h1-12,15-16H,13-14,17H2.
What are the key properties of 1,3-dibenzyl-7-(bromomethoxy)isoquinoline?
1,3-dibenzyl-7-(bromomethoxy)isoquinoline has a molecular weight of 418.33 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-7-(bromomethoxy)isoquinoline is sourced from PubChem (CID 141360263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).