2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole

C20H20FN3O2 — CID 52537873

IUPAC2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@@H]2Cc3ccccc3CN2CCOc2ccccc2F)o1
InChIInChI=1S/C20H20FN3O2/c1-14-22-23-20(26-14)18-12-15-6-2-3-7-16(15)13-24(18)10-11-25-19-9-5-4-8-17(19)21/h2-9,18H,10-13H2,1H3/t18-/m0/s1
InChIKeyXWHLIPSBDUZZIL-SFHVURJKSA-N
MW353.40 g/mol
LogP3.70
Rot. Bonds5

About 2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole

2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 52537873) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID52537873
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@@H]2Cc3ccccc3CN2CCOc2ccccc2F)o1
InChIInChI=1S/C20H20FN3O2/c1-14-22-23-20(26-14)18-12-15-6-2-3-7-16(15)13-24(18)10-11-25-19-9-5-4-8-17(19)21/h2-9,18H,10-13H2,1H3/t18-/m0/s1
InChIKeyXWHLIPSBDUZZIL-SFHVURJKSA-N
XLogP3.70
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (CID 52537873) is 2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is Cc1nnc([C@@H]2Cc3ccccc3CN2CCOc2ccccc2F)o1.
What is the InChIKey of 2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is XWHLIPSBDUZZIL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-14-22-23-20(26-14)18-12-15-6-2-3-7-16(15)13-24(18)10-11-25-19-9-5-4-8-17(19)21/h2-9,18H,10-13H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 353.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[2-(2-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 52537873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).