4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one

C17H19N3O3 — CID 3832860

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one
SMILESO=c1cc(N2CCC3(CC2)OCCO3)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H19N3O3/c21-15-12-14(16(19-18-15)13-4-2-1-3-5-13)20-8-6-17(7-9-20)22-10-11-23-17/h1-5,12H,6-11H2,(H,18,21)
InChIKeyPNUVMGDGVRMOIT-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.78
Rot. Bonds2

About 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one (PubChem CID 3832860) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one
PubChem CID3832860
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one
SMILESO=c1cc(N2CCC3(CC2)OCCO3)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H19N3O3/c21-15-12-14(16(19-18-15)13-4-2-1-3-5-13)20-8-6-17(7-9-20)22-10-11-23-17/h1-5,12H,6-11H2,(H,18,21)
InChIKeyPNUVMGDGVRMOIT-UHFFFAOYSA-N
XLogP1.78
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one (CID 3832860) is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one is O=c1cc(N2CCC3(CC2)OCCO3)c(-c2ccccc2)n[nH]1.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one?
The InChIKey is PNUVMGDGVRMOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-15-12-14(16(19-18-15)13-4-2-1-3-5-13)20-8-6-17(7-9-20)22-10-11-23-17/h1-5,12H,6-11H2,(H,18,21).
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one?
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one has a molecular weight of 313.36 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-phenyl-1H-pyridazin-6-one is sourced from PubChem (CID 3832860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).