N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide

C29H36F2N4O — CID 145182927

About N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide

N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide (PubChem CID 145182927) has the molecular formula C29H36F2N4O and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide.

Molecular Properties

• Compound Name: N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide
• PubChem CID: 145182927
• Molecular Formula: C29H36F2N4O
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.29
• IUPAC Name: N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide
• SMILES: C=C(/N=C(\C)C(=O)N(CC)C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C29H36F2N4O/c1-9-35(26(36)17(2)32-18(3)27(4,5)6)16-29-14-13-20(28(29,7)8)19-15-23(33-34-25(19)29)24-21(30)11-10-12-22(24)31/h10-12,15,20H,3,9,13-14,16H2,1-2,4-8H3/b32-17+/t20-,29-/m0/s1
• InChIKey: LGUMPOWVOAMKFH-ANXRVQQYSA-N
• XLogP: 6.45
• TPSA: 58.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide?

The IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide (CID 145182927) is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide.

What is the SMILES notation for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide?

The canonical SMILES for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide is C=C(/N=C(\C)C(=O)N(CC)C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(C)(C)C.

What is the InChIKey of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide?

The InChIKey is LGUMPOWVOAMKFH-ANXRVQQYSA-N. The full InChI is InChI=1S/C29H36F2N4O/c1-9-35(26(36)17(2)32-18(3)27(4,5)6)16-29-14-13-20(28(29,7)8)19-15-23(33-34-25(19)29)24-21(30)11-10-12-22(24)31/h10-12,15,20H,3,9,13-14,16H2,1-2,4-8H3/b32-17+/t20-,29-/m0/s1.

What are the key properties of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide?

N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide has a molecular weight of 494.63 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-(3,3-dimethylbut-1-en-2-ylimino)-N-ethylpropanamide is sourced from PubChem (CID 145182927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).