4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one

C19H20N4O2 — CID 136548710

IUPAC4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(-c2nnc(C3=CCCCC3)o2)c2ccccc2c1=O
InChIInChI=1S/C19H20N4O2/c1-12(2)23-19(24)15-11-7-6-10-14(15)16(22-23)18-21-20-17(25-18)13-8-4-3-5-9-13/h6-8,10-12H,3-5,9H2,1-2H3
InChIKeyRDWWSALKIJHLEL-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.98
Rot. Bonds3

About 4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one

4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one (PubChem CID 136548710) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one
PubChem CID136548710
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(-c2nnc(C3=CCCCC3)o2)c2ccccc2c1=O
InChIInChI=1S/C19H20N4O2/c1-12(2)23-19(24)15-11-7-6-10-14(15)16(22-23)18-21-20-17(25-18)13-8-4-3-5-9-13/h6-8,10-12H,3-5,9H2,1-2H3
InChIKeyRDWWSALKIJHLEL-UHFFFAOYSA-N
XLogP3.98
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one (CID 136548710) is 4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one is CC(C)n1nc(-c2nnc(C3=CCCCC3)o2)c2ccccc2c1=O.
What is the InChIKey of 4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one?
The InChIKey is RDWWSALKIJHLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12(2)23-19(24)15-11-7-6-10-14(15)16(22-23)18-21-20-17(25-18)13-8-4-3-5-9-13/h6-8,10-12H,3-5,9H2,1-2H3.
What are the key properties of 4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one?
4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one has a molecular weight of 336.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclohexen-1-yl)-1,3,4-oxadiazol-2-yl]-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 136548710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).