2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol

C31H30F3N5O — CID 135546264

About 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol

2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol (PubChem CID 135546264) has the molecular formula C31H30F3N5O and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol.

Molecular Properties

• Compound Name: 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol
• PubChem CID: 135546264
• Molecular Formula: C31H30F3N5O
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.24
• IUPAC Name: 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol
• SMILES: CCN(CC)Cc1cc(Nc2cc(-c3cccc(C(F)(F)F)c3)nc3ccc4nc(C)c(C)nc4c23)ccc1O
• InChI: InChI=1S/C31H30F3N5O/c1-5-39(6-2)17-21-15-23(10-13-28(21)40)37-27-16-26(20-8-7-9-22(14-20)31(32,33)34)38-24-11-12-25-30(29(24)27)36-19(4)18(3)35-25/h7-16,40H,5-6,17H2,1-4H3,(H,37,38)
• InChIKey: FSVIZVVVTFNXAA-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol?

The IUPAC name of 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol (CID 135546264) is 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol.

What is the SMILES notation for 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol?

The canonical SMILES for 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol is CCN(CC)Cc1cc(Nc2cc(-c3cccc(C(F)(F)F)c3)nc3ccc4nc(C)c(C)nc4c23)ccc1O.

What is the InChIKey of 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol?

The InChIKey is FSVIZVVVTFNXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O/c1-5-39(6-2)17-21-15-23(10-13-28(21)40)37-27-16-26(20-8-7-9-22(14-20)31(32,33)34)38-24-11-12-25-30(29(24)27)36-19(4)18(3)35-25/h7-16,40H,5-6,17H2,1-4H3,(H,37,38).

What are the key properties of 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol?

2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol has a molecular weight of 545.61 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylaminomethyl)-4-[[2,3-dimethyl-8-[3-(trifluoromethyl)phenyl]pyrido[3,2-f]quinoxalin-10-yl]amino]phenol is sourced from PubChem (CID 135546264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).