1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one

C26H14F4N4O — CID 51350807

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one

1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51350807) has the molecular formula C26H14F4N4O and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 51350807
• Molecular Formula: C26H14F4N4O
• Molecular Weight: 474.42 g/mol
• Exact Mass: 474.11
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one
• SMILES: O=c1ccc2cnc3ccc(-c4ccc5[nH]ncc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H14F4N4O/c27-21-5-4-18(11-20(21)26(28,29)30)34-24(35)8-3-16-12-31-23-7-2-15(10-19(23)25(16)34)14-1-6-22-17(9-14)13-32-33-22/h1-13H,(H,32,33)
• InChIKey: RZUPLJHIFYYNEK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.42
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one (CID 51350807) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4ccc5[nH]ncc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one?

The InChIKey is RZUPLJHIFYYNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F4N4O/c27-21-5-4-18(11-20(21)26(28,29)30)34-24(35)8-3-16-12-31-23-7-2-15(10-19(23)25(16)34)14-1-6-22-17(9-14)13-32-33-22/h1-13H,(H,32,33).

What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one?

1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 474.42 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1H-indazol-5-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51350807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).