8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C24H27ClFN7O — CID 137486084

About 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137486084) has the molecular formula C24H27ClFN7O and a molecular weight of 483.98 g/mol. Its IUPAC name is 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137486084
• Molecular Formula: C24H27ClFN7O
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.19
• IUPAC Name: 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: Cc1ccnc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(F)COC3)C4)CC2)n1
• InChI: InChI=1S/C24H27ClFN7O/c1-16-4-7-27-23(28-16)32-8-5-17(6-9-32)22-30-29-21-12-31(13-24(26)14-34-15-24)11-18-10-19(25)2-3-20(18)33(21)22/h2-4,7,10,17H,5-6,8-9,11-15H2,1H3
• InChIKey: FNVLHXDQCXKBTM-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137486084) is 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1ccnc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC3(F)COC3)C4)CC2)n1.

What is the InChIKey of 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is FNVLHXDQCXKBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O/c1-16-4-7-27-23(28-16)32-8-5-17(6-9-32)22-30-29-21-12-31(13-24(26)14-34-15-24)11-18-10-19(25)2-3-20(18)33(21)22/h2-4,7,10,17H,5-6,8-9,11-15H2,1H3.

What are the key properties of 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 483.98 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137486084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).