1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one

C22H25FN6O3 — CID 20957260

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one
SMILESO=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H25FN6O3/c23-17-3-1-16(2-4-17)15-24-18-5-6-19-25-26-20(29(19)27-18)7-8-21(30)28-11-9-22(10-12-28)31-13-14-32-22/h1-6H,7-15H2,(H,24,27)
InChIKeyMWNPXIQRTHXQSB-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.17
Rot. Bonds6

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one (PubChem CID 20957260) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one
PubChem CID20957260
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one
SMILESO=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H25FN6O3/c23-17-3-1-16(2-4-17)15-24-18-5-6-19-25-26-20(29(19)27-18)7-8-21(30)28-11-9-22(10-12-28)31-13-14-32-22/h1-6H,7-15H2,(H,24,27)
InChIKeyMWNPXIQRTHXQSB-UHFFFAOYSA-N
XLogP2.17
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one (CID 20957260) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one is O=C(CCc1nnc2ccc(NCc3ccc(F)cc3)nn12)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?
The InChIKey is MWNPXIQRTHXQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c23-17-3-1-16(2-4-17)15-24-18-5-6-19-25-26-20(29(19)27-18)7-8-21(30)28-11-9-22(10-12-28)31-13-14-32-22/h1-6H,7-15H2,(H,24,27).
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one has a molecular weight of 440.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one is sourced from PubChem (CID 20957260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).