5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one

C22H23F2N5O4 — CID 146272626

IUPAC5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one
SMILESCc1ccc(-c2noc(C)c2Cn2ncc(N3CC4(CC(OC(F)F)CO4)C3)cc2=O)cn1
InChIInChI=1S/C22H23F2N5O4/c1-13-3-4-15(7-25-13)20-18(14(2)33-27-20)9-29-19(30)5-16(8-26-29)28-11-22(12-28)6-17(10-31-22)32-21(23)24/h3-5,7-8,17,21H,6,9-12H2,1-2H3
InChIKeyAQAKNIOOYMYTQC-UHFFFAOYSA-N
MW459.45 g/mol
LogP2.55
Rot. Bonds6

About 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one

5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one (PubChem CID 146272626) has the molecular formula C22H23F2N5O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one
PubChem CID146272626
Molecular FormulaC22H23F2N5O4
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one
SMILESCc1ccc(-c2noc(C)c2Cn2ncc(N3CC4(CC(OC(F)F)CO4)C3)cc2=O)cn1
InChIInChI=1S/C22H23F2N5O4/c1-13-3-4-15(7-25-13)20-18(14(2)33-27-20)9-29-19(30)5-16(8-26-29)28-11-22(12-28)6-17(10-31-22)32-21(23)24/h3-5,7-8,17,21H,6,9-12H2,1-2H3
InChIKeyAQAKNIOOYMYTQC-UHFFFAOYSA-N
XLogP2.55
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one (CID 146272626) is 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one is Cc1ccc(-c2noc(C)c2Cn2ncc(N3CC4(CC(OC(F)F)CO4)C3)cc2=O)cn1.
What is the InChIKey of 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one?
The InChIKey is AQAKNIOOYMYTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O4/c1-13-3-4-15(7-25-13)20-18(14(2)33-27-20)9-29-19(30)5-16(8-26-29)28-11-22(12-28)6-17(10-31-22)32-21(23)24/h3-5,7-8,17,21H,6,9-12H2,1-2H3.
What are the key properties of 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one?
5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one has a molecular weight of 459.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 146272626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).