2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C16H13F2N3OS — CID 71974164

IUPAC2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESFc1ccc(F)c2c1CCN(Cc1nnc(-c3cccs3)o1)C2
InChIInChI=1S/C16H13F2N3OS/c17-12-3-4-13(18)11-8-21(6-5-10(11)12)9-15-19-20-16(22-15)14-2-1-7-23-14/h1-4,7H,5-6,8-9H2
InChIKeyZXDCQSOUALHUNO-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.63
Rot. Bonds3

About 2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 71974164) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID71974164
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC Name2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESFc1ccc(F)c2c1CCN(Cc1nnc(-c3cccs3)o1)C2
InChIInChI=1S/C16H13F2N3OS/c17-12-3-4-13(18)11-8-21(6-5-10(11)12)9-15-19-20-16(22-15)14-2-1-7-23-14/h1-4,7H,5-6,8-9H2
InChIKeyZXDCQSOUALHUNO-UHFFFAOYSA-N
XLogP3.63
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 71974164) is 2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole is Fc1ccc(F)c2c1CCN(Cc1nnc(-c3cccs3)o1)C2.
What is the InChIKey of 2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is ZXDCQSOUALHUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c17-12-3-4-13(18)11-8-21(6-5-10(11)12)9-15-19-20-16(22-15)14-2-1-7-23-14/h1-4,7H,5-6,8-9H2.
What are the key properties of 2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 333.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 71974164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).