7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one

C18H13FN4O2 — CID 126665901

IUPAC7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(-c3ccc(F)cc3)nn(Cc3ccncc3)c(=O)c12
InChIInChI=1S/C18H13FN4O2/c1-11-15-17(25-22-11)16(13-2-4-14(19)5-3-13)21-23(18(15)24)10-12-6-8-20-9-7-12/h2-9H,10H2,1H3
InChIKeyIDIHKVACKKQJDA-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.94
Rot. Bonds3

About 7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one

7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 126665901) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID126665901
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(-c3ccc(F)cc3)nn(Cc3ccncc3)c(=O)c12
InChIInChI=1S/C18H13FN4O2/c1-11-15-17(25-22-11)16(13-2-4-14(19)5-3-13)21-23(18(15)24)10-12-6-8-20-9-7-12/h2-9H,10H2,1H3
InChIKeyIDIHKVACKKQJDA-UHFFFAOYSA-N
XLogP2.94
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 126665901) is 7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1noc2c(-c3ccc(F)cc3)nn(Cc3ccncc3)c(=O)c12.
What is the InChIKey of 7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is IDIHKVACKKQJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c1-11-15-17(25-22-11)16(13-2-4-14(19)5-3-13)21-23(18(15)24)10-12-6-8-20-9-7-12/h2-9H,10H2,1H3.
What are the key properties of 7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one?
7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 336.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-3-methyl-5-(pyridin-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 126665901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).