2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one

C27H23N3O2 — CID 51364322

IUPAC2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
SMILESCc1ccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)cc1C
InChIInChI=1S/C27H23N3O2/c1-16-9-11-20(13-18(16)3)25-28-26(32-29-25)24-15-30(21-12-10-17(2)19(4)14-21)27(31)23-8-6-5-7-22(23)24/h5-15H,1-4H3
InChIKeyROTMUHWIHVYUBV-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.94
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one

2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one (PubChem CID 51364322) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
PubChem CID51364322
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
SMILESCc1ccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)cc1C
InChIInChI=1S/C27H23N3O2/c1-16-9-11-20(13-18(16)3)25-28-26(32-29-25)24-15-30(21-12-10-17(2)19(4)14-21)27(31)23-8-6-5-7-22(23)24/h5-15H,1-4H3
InChIKeyROTMUHWIHVYUBV-UHFFFAOYSA-N
XLogP5.94
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one (CID 51364322) is 2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one is Cc1ccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The InChIKey is ROTMUHWIHVYUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-16-9-11-20(13-18(16)3)25-28-26(32-29-25)24-15-30(21-12-10-17(2)19(4)14-21)27(31)23-8-6-5-7-22(23)24/h5-15H,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one has a molecular weight of 421.50 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one is sourced from PubChem (CID 51364322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).