(9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

C52H62Cl2F2N10 — CID 157395219

About (9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

(9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 157395219) has the molecular formula C52H62Cl2F2N10 and a molecular weight of 936.04 g/mol. Its IUPAC name is (9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]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-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
• PubChem CID: 157395219
• Molecular Formula: C52H62Cl2F2N10
• Molecular Weight: 936.04 g/mol
• Exact Mass: 934.45
• IUPAC Name: (9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
• SMILES: Cc1cn(C23CCC(Cc4nc5n(n4)CCCC[C@@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1.Cc1cn(C23CCC(Cc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1
• InChI: InChI=1S/2C26H31ClFN5/c2*1-18-16-32(17-29-18)26-8-5-25(6-9-26,7-10-26)15-23-30-24-22(4-2-3-11-33(24)31-23)19-12-20(27)14-21(28)13-19/h2*12-14,16-17,22H,2-11,15H2,1H3/t2*22-,25?,26?/m10/s1
• InChIKey: BMMLJHNKYZSECT-AHHALBBGSA-N
• XLogP: 12.37
• TPSA: 97.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.04
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]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-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 157395219) is (9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]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-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]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-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is Cc1cn(C23CCC(Cc4nc5n(n4)CCCC[C@@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1.Cc1cn(C23CCC(Cc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1.

What is the InChIKey of (9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?

The InChIKey is BMMLJHNKYZSECT-AHHALBBGSA-N. The full InChI is InChI=1S/2C26H31ClFN5/c2*1-18-16-32(17-29-18)26-8-5-25(6-9-26,7-10-26)15-23-30-24-22(4-2-3-11-33(24)31-23)19-12-20(27)14-21(28)13-19/h2*12-14,16-17,22H,2-11,15H2,1H3/t2*22-,25?,26?/m10/s1.

What are the key properties of (9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?

(9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 936.04 g/mol, XLogP of 12.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine;(9R)-9-(3-chloro-5-fluorophenyl)-2-[[4-(4-methylimidazol-1-yl)-1-bicyclo[2.2.2]octanyl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 157395219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).