[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone

C18H19FN4O — CID 97453052

IUPAC[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C18H19FN4O/c19-17-3-1-2-13(6-17)8-22-9-15-11-23(12-16(15)10-22)18(24)14-4-5-20-21-7-14/h1-7,15-16H,8-12H2/t15-,16+
InChIKeyPMDYFLUXPWAMPI-IYBDPMFKSA-N
MW326.37 g/mol
LogP1.82
Rot. Bonds3

About [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone

[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone (PubChem CID 97453052) has the molecular formula C18H19FN4O and a molecular weight of 326.37 g/mol. Its IUPAC name is [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
PubChem CID97453052
Molecular FormulaC18H19FN4O
Molecular Weight326.37 g/mol
Exact Mass326.15
IUPAC Name[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C18H19FN4O/c19-17-3-1-2-13(6-17)8-22-9-15-11-23(12-16(15)10-22)18(24)14-4-5-20-21-7-14/h1-7,15-16H,8-12H2/t15-,16+
InChIKeyPMDYFLUXPWAMPI-IYBDPMFKSA-N
XLogP1.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone (CID 97453052) is [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone?
The InChIKey is PMDYFLUXPWAMPI-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H19FN4O/c19-17-3-1-2-13(6-17)8-22-9-15-11-23(12-16(15)10-22)18(24)14-4-5-20-21-7-14/h1-7,15-16H,8-12H2/t15-,16+.
What are the key properties of [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone?
[(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone has a molecular weight of 326.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97453052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).