(4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

C16H22F2N2O — CID 135187424

IUPAC(4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC[C@@]12C=C(C#N)C(=O)C(C)(C)[C@H]1CCN(CC(F)F)C2
InChIInChI=1S/C16H22F2N2O/c1-4-16-7-11(8-19)14(21)15(2,3)12(16)5-6-20(10-16)9-13(17)18/h7,12-13H,4-6,9-10H2,1-3H3/t12-,16+/m1/s1
InChIKeyARUYIYHJIZTURB-WBMJQRKESA-N
MW296.36 g/mol
LogP3.03
Rot. Bonds3

About (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

(4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 135187424) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID135187424
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name(4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC[C@@]12C=C(C#N)C(=O)C(C)(C)[C@H]1CCN(CC(F)F)C2
InChIInChI=1S/C16H22F2N2O/c1-4-16-7-11(8-19)14(21)15(2,3)12(16)5-6-20(10-16)9-13(17)18/h7,12-13H,4-6,9-10H2,1-3H3/t12-,16+/m1/s1
InChIKeyARUYIYHJIZTURB-WBMJQRKESA-N
XLogP3.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile with MolForge

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Related Compounds

(4aR,8aR)-8a-ethyl-7-isocyano-5,5-dimethyl-2,3,4,4a-tetrahydro-1H-isoquinolin-6-one;(4aR,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-7-isocyano-5,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;(4aS,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-7-isocyano-5,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one;1,1-difluoropropane
CID 159585852
(4aS,8aR)-2-[(2S)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187387
(4aR,8aS)-2-(cyclopropanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187198
(8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 135187767
(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 146237103
(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 135187804
(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187675
(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248434
(4aR,8aR)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248433
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 146237042
(4aS,8aR)-2-(benzenesulfonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 146237007
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (CID 135187424) is (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is CC[C@@]12C=C(C#N)C(=O)C(C)(C)[C@H]1CCN(CC(F)F)C2.
What is the InChIKey of (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is ARUYIYHJIZTURB-WBMJQRKESA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-4-16-7-11(8-19)14(21)15(2,3)12(16)5-6-20(10-16)9-13(17)18/h7,12-13H,4-6,9-10H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
(4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 296.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 135187424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).