1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C31H23F3N4O2 — CID 58525103

About 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 58525103) has the molecular formula C31H23F3N4O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• PubChem CID: 58525103
• Molecular Formula: C31H23F3N4O2
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.18
• IUPAC Name: 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
• SMILES: CNCCOc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C(F)(F)F
• InChI: InChI=1S/C31H23F3N4O2/c1-35-12-13-40-28-10-8-23(16-25(28)31(32,33)34)38-29(39)11-7-21-17-37-27-9-6-19(15-24(27)30(21)38)22-14-20-4-2-3-5-26(20)36-18-22/h2-11,14-18,35H,12-13H2,1H3
• InChIKey: WNDJAQWKYPISRS-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 58525103) is 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is CNCCOc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C(F)(F)F.

What is the InChIKey of 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

The InChIKey is WNDJAQWKYPISRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O2/c1-35-12-13-40-28-10-8-23(16-25(28)31(32,33)34)38-29(39)11-7-21-17-37-27-9-6-19(15-24(27)30(21)38)22-14-20-4-2-3-5-26(20)36-18-22/h2-11,14-18,35H,12-13H2,1H3.

What are the key properties of 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?

1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 540.55 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).