5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one

C33H26F2N4O4 — CID 134401434

About 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one

5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 134401434) has the molecular formula C33H26F2N4O4 and a molecular weight of 580.59 g/mol. Its IUPAC name is 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
• PubChem CID: 134401434
• Molecular Formula: C33H26F2N4O4
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.19
• IUPAC Name: 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
• SMILES: CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6F)c(=O)c45)cc3F)ccnc2c1
• InChI: InChI=1S/C33H26F2N4O4/c1-33(2,41)18-42-20-8-9-22-27(16-20)36-14-12-28(22)43-29-10-7-19(15-25(29)35)39-32-30-26(11-13-37-32)38-17-23(31(30)40)21-5-3-4-6-24(21)34/h3-17,41H,18H2,1-2H3,(H,37,39)(H,38,40)
• InChIKey: IRODQIAZONZCDC-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one?

The IUPAC name of 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 134401434) is 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one.

What is the SMILES notation for 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one?

The canonical SMILES for 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one is CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6F)c(=O)c45)cc3F)ccnc2c1.

What is the InChIKey of 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one?

The InChIKey is IRODQIAZONZCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O4/c1-33(2,41)18-42-20-8-9-22-27(16-20)36-14-12-28(22)43-29-10-7-19(15-25(29)35)39-32-30-26(11-13-37-32)38-17-23(31(30)40)21-5-3-4-6-24(21)34/h3-17,41H,18H2,1-2H3,(H,37,39)(H,38,40).

What are the key properties of 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one?

5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 580.59 g/mol, XLogP of 7.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 134401434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).