(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

IUPAC(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
SMILESCC1CN2C(=O)[C@@H]3CCCC[C@@H]3C2(O)C(F)(F)C1(F)F
InChIInChI=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
InChIKeyPSNCTPUCOQYRBG-JUXCKKRKSA-N
MW295.28 g/mol
LogP2.24
Rot. Bonds

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 CID135019765
Molecular FormulaC13H17F4NO2
Molecular Weight295.28 g/mol
Exact Mass295.12
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
SMILESCC1CN2C(=O)[C@@H]3CCCC[C@@H]3C2(O)C(F)(F)C1(F)F
InChIInChI=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
InChIKeyPSNCTPUCOQYRBG-JUXCKKRKSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

7,7,8,8-Tetrafluoro-8a-hydroxy-6-methyl-1,2,5,6-tetrahydroindolizin-3-one
CID 135019632
(3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one
CID 135042450
5-methyl-9-(2,2,2-trifluoro-1-hydroxyethyl)-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 163389023
(7R,8aS)-8,8-difluoro-8a-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-indolizin-3-one
CID 42645428
(3aR,7aS)-3-hydroxy-2,3-dimethyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one
CID 141804850

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).