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

C13H17F4NO — CID 135019739

IUPAC(6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one
SMILESCC1CN2C(=O)[C@@H]3CCCC[C@@H]3C2C(F)(F)C1(F)F
InChIInChI=1S/C13H17F4NO/c1-7-6-18-10(13(16,17)12(7,14)15)8-4-2-3-5-9(8)11(18)19/h7-10H,2-6H2,1H3/t7?,8-,9+,10?/m0/s1
InChIKeyOWFUYYWJZSVAJI-APTHBXDWSA-N
MW279.28 g/mol
LogP2.92
Rot. Bonds

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

(6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one (PubChem CID 135019739) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is (6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one
PubChem CID135019739
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name(6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one
SMILESCC1CN2C(=O)[C@@H]3CCCC[C@@H]3C2C(F)(F)C1(F)F
InChIInChI=1S/C13H17F4NO/c1-7-6-18-10(13(16,17)12(7,14)15)8-4-2-3-5-9(8)11(18)19/h7-10H,2-6H2,1H3/t7?,8-,9+,10?/m0/s1
InChIKeyOWFUYYWJZSVAJI-APTHBXDWSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one?
The IUPAC name of (6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one (CID 135019739) is (6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one.
What is the SMILES notation for (6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one?
The canonical SMILES for (6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one is CC1CN2C(=O)[C@@H]3CCCC[C@@H]3C2C(F)(F)C1(F)F.
What is the InChIKey of (6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one?
The InChIKey is OWFUYYWJZSVAJI-APTHBXDWSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-7-6-18-10(13(16,17)12(7,14)15)8-4-2-3-5-9(8)11(18)19/h7-10H,2-6H2,1H3/t7?,8-,9+,10?/m0/s1.
What are the key properties of (6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one?
(6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one has a molecular weight of 279.28 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one is sourced from PubChem (CID 135019739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).