2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one

C21H18N6O2 — CID 155530576

IUPAC2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(Cc2nc(-c3cccc(C4=NCCN4)c3)no2)c(=O)c2ccccc12
InChIInChI=1S/C21H18N6O2/c1-13-16-7-2-3-8-17(16)21(28)27(25-13)12-18-24-20(26-29-18)15-6-4-5-14(11-15)19-22-9-10-23-19/h2-8,11H,9-10,12H2,1H3,(H,22,23)
InChIKeyLYAFNDDMSXZZDD-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.15
Rot. Bonds4

About 2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one

2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one (PubChem CID 155530576) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one
PubChem CID155530576
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(Cc2nc(-c3cccc(C4=NCCN4)c3)no2)c(=O)c2ccccc12
InChIInChI=1S/C21H18N6O2/c1-13-16-7-2-3-8-17(16)21(28)27(25-13)12-18-24-20(26-29-18)15-6-4-5-14(11-15)19-22-9-10-23-19/h2-8,11H,9-10,12H2,1H3,(H,22,23)
InChIKeyLYAFNDDMSXZZDD-UHFFFAOYSA-N
XLogP2.15
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one (CID 155530576) is 2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one is Cc1nn(Cc2nc(-c3cccc(C4=NCCN4)c3)no2)c(=O)c2ccccc12.
What is the InChIKey of 2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one?
The InChIKey is LYAFNDDMSXZZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-13-16-7-2-3-8-17(16)21(28)27(25-13)12-18-24-20(26-29-18)15-6-4-5-14(11-15)19-22-9-10-23-19/h2-8,11H,9-10,12H2,1H3,(H,22,23).
What are the key properties of 2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one?
2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one has a molecular weight of 386.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 155530576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).