3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C28H21F3N4O3 — CID 135583232

About 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 135583232) has the molecular formula C28H21F3N4O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
• PubChem CID: 135583232
• Molecular Formula: C28H21F3N4O3
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.16
• IUPAC Name: 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
• SMILES: COc1ccc2c(C)cc(N/N=C/c3c(O)n(-c4cccc(C(F)(F)F)c4)c(=O)c4ccccc34)nc2c1
• InChI: InChI=1S/C28H21F3N4O3/c1-16-12-25(33-24-14-19(38-2)10-11-20(16)24)34-32-15-23-21-8-3-4-9-22(21)26(36)35(27(23)37)18-7-5-6-17(13-18)28(29,30)31/h3-15,37H,1-2H3,(H,33,34)/b32-15+
• InChIKey: XBKZYUSXNHYFNV-VWJSQJICSA-N
• XLogP: 6.03
• TPSA: 88.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?

The IUPAC name of 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 135583232) is 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

What is the SMILES notation for 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?

The canonical SMILES for 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is COc1ccc2c(C)cc(N/N=C/c3c(O)n(-c4cccc(C(F)(F)F)c4)c(=O)c4ccccc34)nc2c1.

What is the InChIKey of 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?

The InChIKey is XBKZYUSXNHYFNV-VWJSQJICSA-N. The full InChI is InChI=1S/C28H21F3N4O3/c1-16-12-25(33-24-14-19(38-2)10-11-20(16)24)34-32-15-23-21-8-3-4-9-22(21)26(36)35(27(23)37)18-7-5-6-17(13-18)28(29,30)31/h3-15,37H,1-2H3,(H,33,34)/b32-15+.

What are the key properties of 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?

3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 518.50 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[(E)-[(7-methoxy-4-methylquinolin-2-yl)hydrazinylidene]methyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 135583232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).