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

C20H20FN3O2 — CID 95145908

IUPAC2-[(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@@H]2Cc3ccccc3CN2CCOc2ccc(F)cc2)o1
InChIInChI=1S/C20H20FN3O2/c1-14-22-23-20(26-14)19-12-15-4-2-3-5-16(15)13-24(19)10-11-25-18-8-6-17(21)7-9-18/h2-9,19H,10-13H2,1H3/t19-/m0/s1
InChIKeyIVYYIUQHZGNZTO-IBGZPJMESA-N
MW353.40 g/mol
LogP3.70
Rot. Bonds5

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

2-[(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 95145908) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID95145908
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name2-[(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc([C@@H]2Cc3ccccc3CN2CCOc2ccc(F)cc2)o1
InChIInChI=1S/C20H20FN3O2/c1-14-22-23-20(26-14)19-12-15-4-2-3-5-16(15)13-24(19)10-11-25-18-8-6-17(21)7-9-18/h2-9,19H,10-13H2,1H3/t19-/m0/s1
InChIKeyIVYYIUQHZGNZTO-IBGZPJMESA-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-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (CID 95145908) is 2-[(3S)-2-[2-(4-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-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is Cc1nnc([C@@H]2Cc3ccccc3CN2CCOc2ccc(F)cc2)o1.
What is the InChIKey of 2-[(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is IVYYIUQHZGNZTO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-14-22-23-20(26-14)19-12-15-4-2-3-5-16(15)13-24(19)10-11-25-18-8-6-17(21)7-9-18/h2-9,19H,10-13H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(3S)-2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[(3S)-2-[2-(4-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-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 95145908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).