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

C26H21N3O2 — CID 51364307

IUPAC2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
SMILESCc1cccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)c1
InChIInChI=1S/C26H21N3O2/c1-16-7-6-8-19(13-16)24-27-25(31-28-24)23-15-29(20-12-11-17(2)18(3)14-20)26(30)22-10-5-4-9-21(22)23/h4-15H,1-3H3
InChIKeyQYEGMVHTGAZANK-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.63
Rot. Bonds3

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

2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one (PubChem CID 51364307) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
PubChem CID51364307
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
SMILESCc1cccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)c1
InChIInChI=1S/C26H21N3O2/c1-16-7-6-8-19(13-16)24-27-25(31-28-24)23-15-29(20-12-11-17(2)18(3)14-20)26(30)22-10-5-4-9-21(22)23/h4-15H,1-3H3
InChIKeyQYEGMVHTGAZANK-UHFFFAOYSA-N
XLogP5.63
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.63
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-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one (CID 51364307) is 2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one is Cc1cccc(-c2noc(-c3cn(-c4ccc(C)c(C)c4)c(=O)c4ccccc34)n2)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The InChIKey is QYEGMVHTGAZANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-16-7-6-8-19(13-16)24-27-25(31-28-24)23-15-29(20-12-11-17(2)18(3)14-20)26(30)22-10-5-4-9-21(22)23/h4-15H,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
2-(3,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one has a molecular weight of 407.47 g/mol, XLogP of 5.63, 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-methylphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one is sourced from PubChem (CID 51364307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).