4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one

C21H21N3O2 — CID 138021550

IUPAC4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(Cc2noc(CC3CC(=O)Nc4ccccc43)n2)cc1C
InChIInChI=1S/C21H21N3O2/c1-13-7-8-15(9-14(13)2)10-19-23-21(26-24-19)12-16-11-20(25)22-18-6-4-3-5-17(16)18/h3-9,16H,10-12H2,1-2H3,(H,22,25)
InChIKeyBFNGDQTXXVPZKU-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.95
Rot. Bonds4

About 4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one

4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 138021550) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID138021550
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(Cc2noc(CC3CC(=O)Nc4ccccc43)n2)cc1C
InChIInChI=1S/C21H21N3O2/c1-13-7-8-15(9-14(13)2)10-19-23-21(26-24-19)12-16-11-20(25)22-18-6-4-3-5-17(16)18/h3-9,16H,10-12H2,1-2H3,(H,22,25)
InChIKeyBFNGDQTXXVPZKU-UHFFFAOYSA-N
XLogP3.95
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one (CID 138021550) is 4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one is Cc1ccc(Cc2noc(CC3CC(=O)Nc4ccccc43)n2)cc1C.
What is the InChIKey of 4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BFNGDQTXXVPZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-7-8-15(9-14(13)2)10-19-23-21(26-24-19)12-16-11-20(25)22-18-6-4-3-5-17(16)18/h3-9,16H,10-12H2,1-2H3,(H,22,25).
What are the key properties of 4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 347.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 138021550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).