5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile

C23H16F2N6 — CID 153426761

About 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile

5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile (PubChem CID 153426761) has the molecular formula C23H16F2N6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile
• PubChem CID: 153426761
• Molecular Formula: C23H16F2N6
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.14
• IUPAC Name: 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile
• SMILES: [C-]#[N+]c1nc(C23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)cnc1C#N
• InChI: InChI=1S/C23H16F2N6/c1-22(2)13-7-8-23(22,18-11-28-17(10-26)21(27-3)29-18)20-12(13)9-16(30-31-20)19-14(24)5-4-6-15(19)25/h4-6,9,11,13H,7-8H2,1-2H3/t13-,23?/m0/s1
• InChIKey: AWCJCCQBVQLJAH-AVEISGIFSA-N
• XLogP: 4.84
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile?

The IUPAC name of 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile (CID 153426761) is 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile.

What is the SMILES notation for 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile?

The canonical SMILES for 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile is [C-]#[N+]c1nc(C23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)cnc1C#N.

What is the InChIKey of 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile?

The InChIKey is AWCJCCQBVQLJAH-AVEISGIFSA-N. The full InChI is InChI=1S/C23H16F2N6/c1-22(2)13-7-8-23(22,18-11-28-17(10-26)21(27-3)29-18)20-12(13)9-16(30-31-20)19-14(24)5-4-6-15(19)25/h4-6,9,11,13H,7-8H2,1-2H3/t13-,23?/m0/s1.

What are the key properties of 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile?

5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile has a molecular weight of 414.42 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-3-isocyanopyrazine-2-carbonitrile is sourced from PubChem (CID 153426761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).