[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone

C18H19FN4O2 — CID 97458472

IUPAC[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C18H19FN4O2/c19-14-2-1-3-16(8-14)25-17-9-15-11-23(7-6-22(15)12-17)18(24)13-4-5-20-21-10-13/h1-5,8,10,15,17H,6-7,9,11-12H2/t15-,17+/m0/s1
InChIKeyJSPKNKBCMXECJE-DOTOQJQBSA-N
MW342.37 g/mol
LogP1.59
Rot. Bonds3

About [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone

[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone (PubChem CID 97458472) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone
PubChem CID97458472
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C18H19FN4O2/c19-14-2-1-3-16(8-14)25-17-9-15-11-23(7-6-22(15)12-17)18(24)13-4-5-20-21-10-13/h1-5,8,10,15,17H,6-7,9,11-12H2/t15-,17+/m0/s1
InChIKeyJSPKNKBCMXECJE-DOTOQJQBSA-N
XLogP1.59
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone (CID 97458472) is [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone?
The InChIKey is JSPKNKBCMXECJE-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H19FN4O2/c19-14-2-1-3-16(8-14)25-17-9-15-11-23(7-6-22(15)12-17)18(24)13-4-5-20-21-10-13/h1-5,8,10,15,17H,6-7,9,11-12H2/t15-,17+/m0/s1.
What are the key properties of [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone?
[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone has a molecular weight of 342.37 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97458472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).