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

C25H23F3N4O3 — CID 134131472

IUPAC2-(2,6-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-c1c(F)cccc1F
InChIInChI=1S/C25H23F3N4O3/c26-17-5-6-18-21(15-17)35-30-24(18)16-9-12-31(13-10-16)11-2-14-34-22-7-8-23(33)32(29-22)25-19(27)3-1-4-20(25)28/h1,3-8,15-16H,2,9-14H2
InChIKeyJCSJNNBJTFWLCL-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.44
Rot. Bonds7

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

2-(2,6-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one (PubChem CID 134131472) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one
PubChem CID134131472
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name2-(2,6-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-c1c(F)cccc1F
InChIInChI=1S/C25H23F3N4O3/c26-17-5-6-18-21(15-17)35-30-24(18)16-9-12-31(13-10-16)11-2-14-34-22-7-8-23(33)32(29-22)25-19(27)3-1-4-20(25)28/h1,3-8,15-16H,2,9-14H2
InChIKeyJCSJNNBJTFWLCL-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-(2,6-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one (CID 134131472) is 2-(2,6-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-(2,6-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one?
The canonical SMILES for 2-(2,6-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-c1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one?
The InChIKey is JCSJNNBJTFWLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c26-17-5-6-18-21(15-17)35-30-24(18)16-9-12-31(13-10-16)11-2-14-34-22-7-8-23(33)32(29-22)25-19(27)3-1-4-20(25)28/h1,3-8,15-16H,2,9-14H2.
What are the key properties of 2-(2,6-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one?
2-(2,6-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-(2,6-difluorophenyl)-6-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]pyridazin-3-one is sourced from PubChem (CID 134131472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).