(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

C104H120Cl4F4N24O2 — CID 163619394

About (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 163619394) has the molecular formula C104H120Cl4F4N24O2 and a molecular weight of 1956.07 g/mol. Its IUPAC name is (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

• Compound Name: (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
• PubChem CID: 163619394
• Molecular Formula: C104H120Cl4F4N24O2
• Molecular Weight: 1956.07 g/mol
• Exact Mass: 1952.87
• IUPAC Name: (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
• SMILES: COc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC[C@@H]3c2cc(F)cc(Cl)c2)cnn1.COc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC[C@H]3c2cc(F)cc(Cl)c2)cnn1.Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC[C@@H]3c2cc(F)cc(Cl)c2)cnn1.Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC[C@H]3c2cc(F)cc(Cl)c2)cnn1
• InChI: InChI=1S/2C26H30ClFN6O.2C26H30ClFN6/c2*1-35-25-11-21(13-29-31-25)33-14-16-5-6-17(15-33)23(16)12-24-30-26-22(4-2-3-7-34(26)32-24)18-8-19(27)10-20(28)9-18;2*1-16-8-22(13-29-31-16)33-14-17-5-6-18(15-33)24(17)12-25-30-26-23(4-2-3-7-34(26)32-25)19-9-20(27)11-21(28)10-19/h2*8-11,13,16-17,22-23H,2-7,12,14-15H2,1H3;2*8-11,13,17-18,23-24H,2-7,12,14-15H2,1H3/t2*16-,17+,22-,23?;2*17-,18+,23-,24?/m1010/s1
• InChIKey: HMUWHEQYIVPMLV-GXZGHBJDSA-N
• XLogP: 20.16
• TPSA: 257.38 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.07
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?

The IUPAC name of (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 163619394) is (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

What is the SMILES notation for (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?

The canonical SMILES for (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is COc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC[C@@H]3c2cc(F)cc(Cl)c2)cnn1.COc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC[C@H]3c2cc(F)cc(Cl)c2)cnn1.Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC[C@@H]3c2cc(F)cc(Cl)c2)cnn1.Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC[C@H]3c2cc(F)cc(Cl)c2)cnn1.

What is the InChIKey of (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?

The InChIKey is HMUWHEQYIVPMLV-GXZGHBJDSA-N. The full InChI is InChI=1S/2C26H30ClFN6O.2C26H30ClFN6/c2*1-35-25-11-21(13-29-31-25)33-14-16-5-6-17(15-33)23(16)12-24-30-26-22(4-2-3-7-34(26)32-24)18-8-19(27)10-20(28)9-18;2*1-16-8-22(13-29-31-16)33-14-17-5-6-18(15-33)24(17)12-25-30-26-23(4-2-3-7-34(26)32-25)19-9-20(27)11-21(28)10-19/h2*8-11,13,16-17,22-23H,2-7,12,14-15H2,1H3;2*8-11,13,17-18,23-24H,2-7,12,14-15H2,1H3/t2*16-,17+,22-,23?;2*17-,18+,23-,24?/m1010/s1.

What are the key properties of (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?

(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 1956.07 g/mol, XLogP of 20.16, 18 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1R,5S)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 163619394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).