5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole

C15H13FN4O — CID 167780848

IUPAC5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
SMILESFC1(c2nc(-c3nccc4ccccc34)no2)CCNC1
InChIInChI=1S/C15H13FN4O/c16-15(6-8-17-9-15)14-19-13(20-21-14)12-11-4-2-1-3-10(11)5-7-18-12/h1-5,7,17H,6,8-9H2
InChIKeyCRZSXIBOZYQAEP-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.44
Rot. Bonds2

About 5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole

5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole (PubChem CID 167780848) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
PubChem CID167780848
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
SMILESFC1(c2nc(-c3nccc4ccccc34)no2)CCNC1
InChIInChI=1S/C15H13FN4O/c16-15(6-8-17-9-15)14-19-13(20-21-14)12-11-4-2-1-3-10(11)5-7-18-12/h1-5,7,17H,6,8-9H2
InChIKeyCRZSXIBOZYQAEP-UHFFFAOYSA-N
XLogP2.44
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-isoquinolin-1-yl-5-(4-pyrazol-1-ylpiperidin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 120955566
[1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclobutyl]methanamine
CID 115446099
4-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-2-one
CID 154844142
3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole
CID 167764110
5-(3-fluoropyrrolidin-3-yl)-3-(1H-indol-6-yl)-1,2,4-oxadiazole
CID 154800311
(2R)-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)morpholine
CID 120834903
(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methanol
CID 63947643
(2R)-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)morpholine;hydrochloride
CID 120834902
5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole
CID 116682532
3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde
CID 63949892
3-[3-(3-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106743743
1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
CID 63950495

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole (CID 167780848) is 5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole is FC1(c2nc(-c3nccc4ccccc34)no2)CCNC1.
What is the InChIKey of 5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole?
The InChIKey is CRZSXIBOZYQAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-15(6-8-17-9-15)14-19-13(20-21-14)12-11-4-2-1-3-10(11)5-7-18-12/h1-5,7,17H,6,8-9H2.
What are the key properties of 5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole?
5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole has a molecular weight of 284.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoropyrrolidin-3-yl)-3-isoquinolin-1-yl-1,2,4-oxadiazole is sourced from PubChem (CID 167780848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).