1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C36H36F2N4O4 — CID 162098594

About 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 162098594) has the molecular formula C36H36F2N4O4 and a molecular weight of 626.70 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 162098594
• Molecular Formula: C36H36F2N4O4
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.27
• IUPAC Name: 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• SMILES: O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(N5CCC(N6CCOCC6)CC5)ncc34)c(F)c2)CC1
• InChI: InChI=1S/C36H36F2N4O4/c37-26-4-1-24(2-5-26)20-33(43)36(10-11-36)34(44)21-25-3-6-32(29(38)19-25)46-31-7-12-39-30-22-35(40-23-28(30)31)42-13-8-27(9-14-42)41-15-17-45-18-16-41/h1-7,12,19,22-23,27H,8-11,13-18,20-21H2
• InChIKey: ZEOQWTREVVXOQR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 162098594) is 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(N5CCC(N6CCOCC6)CC5)ncc34)c(F)c2)CC1.

What is the InChIKey of 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The InChIKey is ZEOQWTREVVXOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O4/c37-26-4-1-24(2-5-26)20-33(43)36(10-11-36)34(44)21-25-3-6-32(29(38)19-25)46-31-7-12-39-30-22-35(40-23-28(30)31)42-13-8-27(9-14-42)41-15-17-45-18-16-41/h1-7,12,19,22-23,27H,8-11,13-18,20-21H2.

What are the key properties of 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 626.70 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 162098594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).