(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride

C47H64ClF5N6O7 — CID 163950279

About (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride

(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride (PubChem CID 163950279) has the molecular formula C47H64ClF5N6O7 and a molecular weight of 955.51 g/mol. Its IUPAC name is (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride.

Molecular Properties

• Compound Name: (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride
• PubChem CID: 163950279
• Molecular Formula: C47H64ClF5N6O7
• Molecular Weight: 955.51 g/mol
• Exact Mass: 954.44
• IUPAC Name: (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride
• SMILES: C.CC(F)C(=O)O.CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)C(F)F)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)C(F)F)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@@]2(C)CNCC[C@H]12.Cl
• InChI: InChI=1S/2C15H18F2N2O2.C13H18N2O.C3H5FO2.CH4.ClH/c2*1-14(2)10-4-5-19(13(21)12(16)17)8-15(10,3)6-9(7-18)11(14)20;1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16;1-2(4)3(5)6;;/h2*6,10,12H,4-5,8H2,1-3H3;6,10,15H,4-5,8H2,1-3H3;2H,1H3,(H,5,6);1H4;1H/t2*10-,15+;10-,13+;;;/m111.../s1
• InChIKey: WXCDPBDTCAKRLD-GUOCJUPBSA-N
• XLogP: 7.48
• TPSA: 212.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.51
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride?

The IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride (CID 163950279) is (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride.

What is the SMILES notation for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride?

The canonical SMILES for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride is C.CC(F)C(=O)O.CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)C(F)F)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)C(F)F)CC[C@H]12.CC1(C)C(=O)C(C#N)=C[C@@]2(C)CNCC[C@H]12.Cl.

What is the InChIKey of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride?

The InChIKey is WXCDPBDTCAKRLD-GUOCJUPBSA-N. The full InChI is InChI=1S/2C15H18F2N2O2.C13H18N2O.C3H5FO2.CH4.ClH/c2*1-14(2)10-4-5-19(13(21)12(16)17)8-15(10,3)6-9(7-18)11(14)20;1-12(2)10-4-5-15-8-13(10,3)6-9(7-14)11(12)16;1-2(4)3(5)6;;/h2*6,10,12H,4-5,8H2,1-3H3;6,10,15H,4-5,8H2,1-3H3;2H,1H3,(H,5,6);1H4;1H/t2*10-,15+;10-,13+;;;/m111.../s1.

What are the key properties of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride?

(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride has a molecular weight of 955.51 g/mol, XLogP of 7.48, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;bis((4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile);2-fluoropropanoic acid;methane;hydrochloride is sourced from PubChem (CID 163950279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).