2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one

C25H23F3N4O3 — CID 134130775

IUPAC2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one
SMILESO=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1F
InChIInChI=1S/C25H23F3N4O3/c26-17-3-5-21(20(28)14-17)32-24(33)7-6-23(29-32)34-13-1-10-31-11-8-16(9-12-31)25-19-4-2-18(27)15-22(19)35-30-25/h2-7,14-16H,1,8-13H2
InChIKeyOORCDDHVHSZICM-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.44
Rot. Bonds7

About 2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one

2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one (PubChem CID 134130775) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one
PubChem CID134130775
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one
SMILESO=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1F
InChIInChI=1S/C25H23F3N4O3/c26-17-3-5-21(20(28)14-17)32-24(33)7-6-23(29-32)34-13-1-10-31-11-8-16(9-12-31)25-19-4-2-18(27)15-22(19)35-30-25/h2-7,14-16H,1,8-13H2
InChIKeyOORCDDHVHSZICM-UHFFFAOYSA-N
XLogP4.44
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one?
The IUPAC name of 2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one (CID 134130775) is 2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one is O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one?
The InChIKey is OORCDDHVHSZICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c26-17-3-5-21(20(28)14-17)32-24(33)7-6-23(29-32)34-13-1-10-31-11-8-16(9-12-31)25-19-4-2-18(27)15-22(19)35-30-25/h2-7,14-16H,1,8-13H2.
What are the key properties of 2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one?
2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one has a molecular weight of 484.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one is sourced from PubChem (CID 134130775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).