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

C23H25ClFN7O — CID 137485882

About 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485882) has the molecular formula C23H25ClFN7O and a molecular weight of 469.95 g/mol. Its IUPAC name is 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 137485882
• Molecular Formula: C23H25ClFN7O
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.18
• IUPAC Name: 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: FC1(CN2Cc3cc(Cl)ccc3-n3c(nnc3C3CCN(c4ncccn4)CC3)C2)COC1
• InChI: InChI=1S/C23H25ClFN7O/c24-18-2-3-19-17(10-18)11-30(13-23(25)14-33-15-23)12-20-28-29-21(32(19)20)16-4-8-31(9-5-16)22-26-6-1-7-27-22/h1-3,6-7,10,16H,4-5,8-9,11-15H2
• InChIKey: AHHGMQPFUZYTEN-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	3.15
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-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485882) is 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is FC1(CN2Cc3cc(Cl)ccc3-n3c(nnc3C3CCN(c4ncccn4)CC3)C2)COC1.

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

The InChIKey is AHHGMQPFUZYTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O/c24-18-2-3-19-17(10-18)11-30(13-23(25)14-33-15-23)12-20-28-29-21(32(19)20)16-4-8-31(9-5-16)22-26-6-1-7-27-22/h1-3,6-7,10,16H,4-5,8-9,11-15H2.

What are the key properties of 8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 469.95 g/mol, XLogP of 3.15, 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-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).