4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one

C27H26F4N4O4 — CID 169118408

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one (PubChem CID 169118408) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one
• PubChem CID: 169118408
• Molecular Formula: C27H26F4N4O4
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.19
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one
• SMILES: CCCCCn1ccc2cc(-c3cccc4c3OCCO4)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H22FNO3.C5H4F3N3O/c1-2-3-4-9-24-10-8-15-13-18(19(23)14-17(15)22(24)25)16-6-5-7-20-21(16)27-12-11-26-20;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-8,10,13-14H,2-4,9,11-12H2,1H3;1H,(H3,9,11,12)
• InChIKey: RKNWUZHPUYHPTL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 112.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one (CID 169118408) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one is CCCCCn1ccc2cc(-c3cccc4c3OCCO4)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one?

The InChIKey is RKNWUZHPUYHPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3.C5H4F3N3O/c1-2-3-4-9-24-10-8-15-13-18(19(23)14-17(15)22(24)25)16-6-5-7-20-21(16)27-12-11-26-20;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-8,10,13-14H,2-4,9,11-12H2,1H3;1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one has a molecular weight of 546.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-fluoro-2-pentylisoquinolin-1-one is sourced from PubChem (CID 169118408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).