(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

C49H70F6N6O3 — CID 159585852

About (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

(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 (PubChem CID 159585852) has the molecular formula C49H70F6N6O3 and a molecular weight of 905.13 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159585852
• Molecular Formula: C49H70F6N6O3
• Molecular Weight: 905.13 g/mol
• Exact Mass: 904.54
• IUPAC Name: (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
• SMILES: CCC(F)F.[C-]#[N+]C1=C[C@@]2(CC)CN(CC(F)F)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(CC)CN(CC(F)F)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(CC)CNCC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/2C16H22F2N2O.C14H20N2O.C3H6F2/c2*1-5-16-8-11(19-4)14(21)15(2,3)12(16)6-7-20(10-16)9-13(17)18;1-5-14-8-10(15-4)12(17)13(2,3)11(14)6-7-16-9-14;1-2-3(4)5/h2*8,12-13H,5-7,9-10H2,1-3H3;8,11,16H,5-7,9H2,1-3H3;3H,2H2,1H3/t2*12-,16+;11-,14+;/m100./s1
• InChIKey: MJPJEXRMHPHBDE-NUAONQJYSA-N
• XLogP: 10.83
• TPSA: 82.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.13
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC(F)F.[C-]#[N+]C1=C[C@@]2(CC)CN(CC(F)F)CC[C@@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(CC)CN(CC(F)F)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(CC)CNCC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (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?

The InChIKey is MJPJEXRMHPHBDE-NUAONQJYSA-N. The full InChI is InChI=1S/2C16H22F2N2O.C14H20N2O.C3H6F2/c2*1-5-16-8-11(19-4)14(21)15(2,3)12(16)6-7-20(10-16)9-13(17)18;1-5-14-8-10(15-4)12(17)13(2,3)11(14)6-7-16-9-14;1-2-3(4)5/h2*8,12-13H,5-7,9-10H2,1-3H3;8,11,16H,5-7,9H2,1-3H3;3H,2H2,1H3/t2*12-,16+;11-,14+;/m100./s1.

What are the key properties of (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?

(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 has a molecular weight of 905.13 g/mol, XLogP of 10.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159585852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).