(9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine

C₅₀H₅₆F₄N₁₂O₂ — CID 158214510

About (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine

(9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine (PubChem CID 158214510) has the molecular formula C₅₀H₅₆F₄N₁₂O₂ and a molecular weight of 933.07 g/mol. Its IUPAC name is (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine.

Molecular Properties

• Compound Name: (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
• PubChem CID: 158214510
• Molecular Formula: C₅₀H₅₆F₄N₁₂O₂
• Molecular Weight: 933.07 g/mol
• Exact Mass: 932.46
• IUPAC Name: (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
• SMILES: Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCO[C@@H]3c2cc(F)cc(F)c2)cnn1.Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCO[C@H]3c2cc(F)cc(F)c2)cnn1
• InChI: InChI=1S/2C25H28F2N6O/c2*1-15-7-21(12-28-30-15)32-13-16-3-4-17(14-32)22(16)11-23-29-25-24(34-6-2-5-33(25)31-23)18-8-19(26)10-20(27)9-18/h2*7-10,12,16-17,22,24H,2-6,11,13-14H2,1H3/t2*16-,17+,22?,24-/m10/s1
• InChIKey: GCMDROZAXKKMEY-YMZOMTBNSA-N
• XLogP: 7.74
• TPSA: 137.92 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.07
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?

The IUPAC name of (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine (CID 158214510) is (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine.

What is the SMILES notation for (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?

The canonical SMILES for (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCO[C@@H]3c2cc(F)cc(F)c2)cnn1.Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCO[C@H]3c2cc(F)cc(F)c2)cnn1.

What is the InChIKey of (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?

The InChIKey is GCMDROZAXKKMEY-YMZOMTBNSA-N. The full InChI is InChI=1S/2C25H28F2N6O/c2*1-15-7-21(12-28-30-15)32-13-16-3-4-17(14-32)22(16)11-23-29-25-24(34-6-2-5-33(25)31-23)18-8-19(26)10-20(27)9-18/h2*7-10,12,16-17,22,24H,2-6,11,13-14H2,1H3/t2*16-,17+,22?,24-/m10/s1.

What are the key properties of (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine?

(9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine has a molecular weight of 933.07 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine is sourced from PubChem (CID 158214510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158214510 — identifiers, structure, computed properties (public domain)

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