1-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-methoxybutan-1-one

C26H26F2N4O2 — CID 160708875

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

1-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-methoxybutan-1-one (PubChem CID 160708875) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-methoxybutan-1-one.

Molecular Properties

• Compound Name: 1-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-methoxybutan-1-one
• PubChem CID: 160708875
• Molecular Formula: C26H26F2N4O2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.20
• IUPAC Name: 1-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-methoxybutan-1-one
• SMILES: COCCCC(=O)c1cncc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1
• InChI: InChI=1S/C26H26F2N4O2/c1-25(2)16-9-10-26(25,22-14-29-13-20(30-22)21(33)8-5-11-34-3)24-15(16)12-19(31-32-24)23-17(27)6-4-7-18(23)28/h4,6-7,12-14,16H,5,8-11H2,1-3H3/t16-,26-/m0/s1
• InChIKey: RROYQAVDUQTNEK-QMTYFTJSSA-N
• XLogP: 5.02
• TPSA: 77.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-methoxybutan-1-one (CID 160708875) is 1-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-methoxybutan-1-one.

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

The canonical SMILES for 1-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-methoxybutan-1-one is COCCCC(=O)c1cncc([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)n1.

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

The InChIKey is RROYQAVDUQTNEK-QMTYFTJSSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-25(2)16-9-10-26(25,22-14-29-13-20(30-22)21(33)8-5-11-34-3)24-15(16)12-19(31-32-24)23-17(27)6-4-7-18(23)28/h4,6-7,12-14,16H,5,8-11H2,1-3H3/t16-,26-/m0/s1.

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

1-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-methoxybutan-1-one has a molecular weight of 464.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 160708875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).