4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine

C24H25ClFN5O2 — CID 135400887

About 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine

4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine (PubChem CID 135400887) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine
• PubChem CID: 135400887
• Molecular Formula: C24H25ClFN5O2
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.17
• IUPAC Name: 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine
• SMILES: Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(F)c(OCCCN3CCOCC3)cc1N2
• InChI: InChI=1S/C24H25ClFN5O2/c1-15-22-24(30-29-15)27-20-14-21(33-10-4-7-31-8-11-32-12-9-31)19(26)13-17(20)23(28-22)16-5-2-3-6-18(16)25/h2-3,5-6,13-14H,4,7-12H2,1H3,(H2,27,29,30)
• InChIKey: GANDGMMJTXAZBS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 74.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine?

The IUPAC name of 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine (CID 135400887) is 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine.

What is the SMILES notation for 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine?

The canonical SMILES for 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine is Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(F)c(OCCCN3CCOCC3)cc1N2.

What is the InChIKey of 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine?

The InChIKey is GANDGMMJTXAZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-15-22-24(30-29-15)27-20-14-21(33-10-4-7-31-8-11-32-12-9-31)19(26)13-17(20)23(28-22)16-5-2-3-6-18(16)25/h2-3,5-6,13-14H,4,7-12H2,1H3,(H2,27,29,30).

What are the key properties of 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine?

4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine has a molecular weight of 469.95 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-(2-chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]oxy]propyl]morpholine is sourced from PubChem (CID 135400887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).