Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl-

C18H13N3O2 — CID 33028

IUPAC3-methyl-4,6-diphenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCC1=C2C(=NN(C(=O)C2=NO1)C3=CC=CC=C3)C4=CC=CC=C4
InChIInChI=1S/C18H13N3O2/c1-12-15-16(13-8-4-2-5-9-13)19-21(14-10-6-3-7-11-14)18(22)17(15)20-23-12/h2-11H,1H3
InChIKeyJXQJWJVSXBROGH-UHFFFAOYSA-N
MW303.30 g/mol
LogP3.60
Rot. Bonds2

About Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl-

Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl- (PubChem CID 33028) has the molecular formula C18H13N3O2 and a molecular weight of 303.30 g/mol. Its IUPAC name is 3-methyl-4,6-diphenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound NameIsoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl-
PubChem CID33028
Molecular FormulaC18H13N3O2
Molecular Weight303.30 g/mol
Exact Mass303.10
IUPAC Name3-methyl-4,6-diphenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCC1=C2C(=NN(C(=O)C2=NO1)C3=CC=CC=C3)C4=CC=CC=C4
InChIInChI=1S/C18H13N3O2/c1-12-15-16(13-8-4-2-5-9-13)19-21(14-10-6-3-7-11-14)18(22)17(15)20-23-12/h2-11H,1H3
InChIKeyJXQJWJVSXBROGH-UHFFFAOYSA-N
XLogP3.60
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity481

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl-?
The IUPAC name of Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl- (CID 33028) is 3-methyl-4,6-diphenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl-?
The canonical SMILES for Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl- is CC1=C2C(=NN(C(=O)C2=NO1)C3=CC=CC=C3)C4=CC=CC=C4.
What is the InChIKey of Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl-?
The InChIKey is JXQJWJVSXBROGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-12-15-16(13-8-4-2-5-9-13)19-21(14-10-6-3-7-11-14)18(22)17(15)20-23-12/h2-11H,1H3.
What are the key properties of Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl-?
Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl- has a molecular weight of 303.30 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl- is sourced from PubChem (CID 33028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).