(6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one

C₁₃H₁₇F₄NO₂ — CID 135019765

About (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one

(6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one (PubChem CID 135019765) has the molecular formula C₁₃H₁₇F₄NO₂ and a molecular weight of 295.28 g/mol. Its IUPAC name is (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one.

Molecular Properties

• Compound Name: (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one
• PubChem CID: 135019765
• Molecular Formula: C₁₃H₁₇F₄NO₂
• Molecular Weight: 295.28 g/mol
• Exact Mass: 295.12
• IUPAC Name: (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one
• SMILES: CC1CN2C(=O)[C@@H]3CCCC[C@@H]3C2(O)C(F)(F)C1(F)F
• InChI: InChI=1S/C13H17F4NO2/c1-7-6-18-10(19)8-4-2-3-5-9(8)12(18,20)13(16,17)11(7,14)15/h7-9,20H,2-6H2,1H3/t7?,8-,9+,12?/m1/s1
• InChIKey: PSNCTPUCOQYRBG-JUXCKKRKSA-N
• XLogP: 2.24
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.28
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one?

The IUPAC name of (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one (CID 135019765) is (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one.

What is the SMILES notation for (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one?

The canonical SMILES for (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one is CC1CN2C(=O)[C@@H]3CCCC[C@@H]3C2(O)C(F)(F)C1(F)F.

What is the InChIKey of (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one?

The InChIKey is PSNCTPUCOQYRBG-JUXCKKRKSA-N. The full InChI is InChI=1S/C13H17F4NO2/c1-7-6-18-10(19)8-4-2-3-5-9(8)12(18,20)13(16,17)11(7,14)15/h7-9,20H,2-6H2,1H3/t7?,8-,9+,12?/m1/s1.

What are the key properties of (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one?

(6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one has a molecular weight of 295.28 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aS)-1,1,2,2-tetrafluoro-10b-hydroxy-3-methyl-3,4,6a,7,8,9,10,10a-octahydropyrido[2,1-a]isoindol-6-one is sourced from PubChem (CID 135019765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135019765 — identifiers, structure, computed properties (public domain)

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