2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one

C22H13FN4O2 — CID 53082168

IUPAC2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3ccncc3)no2)cn1-c1ccc(F)cc1
InChIInChI=1S/C22H13FN4O2/c23-15-5-7-16(8-6-15)27-13-19(17-3-1-2-4-18(17)22(27)28)21-25-20(26-29-21)14-9-11-24-12-10-14/h1-13H
InChIKeyYETKHVLRIUWREK-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.24
Rot. Bonds3

About 2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one

2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one (PubChem CID 53082168) has the molecular formula C22H13FN4O2 and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
PubChem CID53082168
Molecular FormulaC22H13FN4O2
Molecular Weight384.37 g/mol
Exact Mass384.10
IUPAC Name2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3ccncc3)no2)cn1-c1ccc(F)cc1
InChIInChI=1S/C22H13FN4O2/c23-15-5-7-16(8-6-15)27-13-19(17-3-1-2-4-18(17)22(27)28)21-25-20(26-29-21)14-9-11-24-12-10-14/h1-13H
InChIKeyYETKHVLRIUWREK-UHFFFAOYSA-N
XLogP4.24
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one?
The IUPAC name of 2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one (CID 53082168) is 2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one is O=c1c2ccccc2c(-c2nc(-c3ccncc3)no2)cn1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one?
The InChIKey is YETKHVLRIUWREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O2/c23-15-5-7-16(8-6-15)27-13-19(17-3-1-2-4-18(17)22(27)28)21-25-20(26-29-21)14-9-11-24-12-10-14/h1-13H.
What are the key properties of 2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one?
2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one has a molecular weight of 384.37 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one is sourced from PubChem (CID 53082168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).