2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole

C12H11BrFN3S — CID 167918520

IUPAC2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCc3ccc(Br)c(F)c3C2)s1
InChIInChI=1S/C12H11BrFN3S/c1-7-15-16-12(18-7)17-5-4-8-2-3-10(13)11(14)9(8)6-17/h2-3H,4-6H2,1H3
InChIKeyBRJJRRDYYFVBIM-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.31
Rot. Bonds1

About 2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole

2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole (PubChem CID 167918520) has the molecular formula C12H11BrFN3S and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole
PubChem CID167918520
Molecular FormulaC12H11BrFN3S
Molecular Weight328.21 g/mol
Exact Mass326.98
IUPAC Name2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCc3ccc(Br)c(F)c3C2)s1
InChIInChI=1S/C12H11BrFN3S/c1-7-15-16-12(18-7)17-5-4-8-2-3-10(13)11(14)9(8)6-17/h2-3H,4-6H2,1H3
InChIKeyBRJJRRDYYFVBIM-UHFFFAOYSA-N
XLogP3.31
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole (CID 167918520) is 2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2CCc3ccc(Br)c(F)c3C2)s1.
What is the InChIKey of 2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is BRJJRRDYYFVBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3S/c1-7-15-16-12(18-7)17-5-4-8-2-3-10(13)11(14)9(8)6-17/h2-3H,4-6H2,1H3.
What are the key properties of 2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole?
2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 328.21 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 167918520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).