8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C29H27ClF4N6O — CID 137485331

About 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485331) has the molecular formula C29H27ClF4N6O and a molecular weight of 587.02 g/mol. Its IUPAC name is 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485331
• Molecular Formula: C29H27ClF4N6O
• Molecular Weight: 587.02 g/mol
• Exact Mass: 586.19
• IUPAC Name: 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: COc1cc(F)cnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C35CC6(C(F)(F)F)CC36C5)C4)C2)C1
• InChI: InChI=1S/C29H27ClF4N6O/c1-41-21-5-19(31)8-35-24(21)38-14-25(15-38)6-17(7-25)23-37-36-22-10-39(9-16-4-18(30)2-3-20(16)40(22)23)28-12-26(28)11-27(26,13-28)29(32,33)34/h2-5,8,17H,6-7,9-15H2,1H3
• InChIKey: RBBCRFDRXADIKK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.02
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485331) is 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cc(F)cnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C35CC6(C(F)(F)F)CC36C5)C4)C2)C1.

What is the InChIKey of 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is RBBCRFDRXADIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF4N6O/c1-41-21-5-19(31)8-35-24(21)38-14-25(15-38)6-17(7-25)23-37-36-22-10-39(9-16-4-18(30)2-3-20(16)40(22)23)28-12-26(28)11-27(26,13-28)29(32,33)34/h2-5,8,17H,6-7,9-15H2,1H3.

What are the key properties of 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 587.02 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[5-(trifluoromethyl)-3-tricyclo[3.1.0.01,3]hexanyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).