3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C21H19ClFN3O2 — CID 3993872

About 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3993872) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

• Compound Name: 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• PubChem CID: 3993872
• Molecular Formula: C21H19ClFN3O2
• Molecular Weight: 399.85 g/mol
• Exact Mass: 399.11
• IUPAC Name: 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• SMILES: Fc1ccc(-c2nn(-c3ccc4c(c3)OCCO4)c3c2CCCCN3)c(Cl)c1
• InChI: InChI=1S/C21H19ClFN3O2/c22-17-11-13(23)4-6-15(17)20-16-3-1-2-8-24-21(16)26(25-20)14-5-7-18-19(12-14)28-10-9-27-18/h4-7,11-12,24H,1-3,8-10H2
• InChIKey: DABASKULJBZZPV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.85
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3993872) is 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Fc1ccc(-c2nn(-c3ccc4c(c3)OCCO4)c3c2CCCCN3)c(Cl)c1.

What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The InChIKey is DABASKULJBZZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-17-11-13(23)4-6-15(17)20-16-3-1-2-8-24-21(16)26(25-20)14-5-7-18-19(12-14)28-10-9-27-18/h4-7,11-12,24H,1-3,8-10H2.

What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 399.85 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3993872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).