5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole

C13H13BrN2O2 — CID 162458317

IUPAC5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole
SMILESBrc1c(OCc2cnco2)ccc2c1CCNC2
InChIInChI=1S/C13H13BrN2O2/c14-13-11-3-4-15-5-9(11)1-2-12(13)17-7-10-6-16-8-18-10/h1-2,6,8,15H,3-5,7H2
InChIKeyUSYHHFMTTMXQLT-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.66
Rot. Bonds3

About 5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole

5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole (PubChem CID 162458317) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole
PubChem CID162458317
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole
SMILESBrc1c(OCc2cnco2)ccc2c1CCNC2
InChIInChI=1S/C13H13BrN2O2/c14-13-11-3-4-15-5-9(11)1-2-12(13)17-7-10-6-16-8-18-10/h1-2,6,8,15H,3-5,7H2
InChIKeyUSYHHFMTTMXQLT-UHFFFAOYSA-N
XLogP2.66
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole?
The IUPAC name of 5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole (CID 162458317) is 5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole.
What is the SMILES notation for 5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole?
The canonical SMILES for 5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole is Brc1c(OCc2cnco2)ccc2c1CCNC2.
What is the InChIKey of 5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole?
The InChIKey is USYHHFMTTMXQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-13-11-3-4-15-5-9(11)1-2-12(13)17-7-10-6-16-8-18-10/h1-2,6,8,15H,3-5,7H2.
What are the key properties of 5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole?
5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole has a molecular weight of 309.16 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxymethyl]-1,3-oxazole is sourced from PubChem (CID 162458317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).