3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol

C22H21FN4O2 — CID 90988289

About 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol

3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol (PubChem CID 90988289) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol
• PubChem CID: 90988289
• Molecular Formula: C22H21FN4O2
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.16
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol
• SMILES: C/N=N/C(C)c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(C)cc12
• InChI: InChI=1S/C22H21FN4O2/c1-12(26-24-2)18-16-9-14(8-13-4-6-15(23)7-5-13)10-25-20(16)21(28)19-17(18)11-27(3)22(19)29/h4-7,9-12,28-29H,8H2,1-3H3/b26-24+
• InChIKey: OHHOCVAMUZXNCG-SHHOIMCASA-N
• XLogP: 5.01
• TPSA: 83.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol (CID 90988289) is 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol?

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol is C/N=N/C(C)c1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(C)cc12.

What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol?

The InChIKey is OHHOCVAMUZXNCG-SHHOIMCASA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-12(26-24-2)18-16-9-14(8-13-4-6-15(23)7-5-13)10-25-20(16)21(28)19-17(18)11-27(3)22(19)29/h4-7,9-12,28-29H,8H2,1-3H3/b26-24+.

What are the key properties of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol?

3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol has a molecular weight of 392.43 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-7-methyl-5-[1-(methyldiazenyl)ethyl]pyrrolo[3,4-g]quinoline-8,9-diol is sourced from PubChem (CID 90988289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).