1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C34H33BrF2N4O4 — CID 158814694

About 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 158814694) has the molecular formula C34H33BrF2N4O4 and a molecular weight of 679.56 g/mol. Its IUPAC name is 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 158814694
• Molecular Formula: C34H33BrF2N4O4
• Molecular Weight: 679.56 g/mol
• Exact Mass: 678.17
• IUPAC Name: 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• SMILES: CN1CCN(CCOc2ncc3c(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)ccnc3c2Br)CC1
• InChI: InChI=1S/C34H33BrF2N4O4/c1-40-12-14-41(15-13-40)16-17-44-33-31(35)32-25(21-39-33)27(8-11-38-32)45-28-7-4-23(18-26(28)37)20-30(43)34(9-10-34)29(42)19-22-2-5-24(36)6-3-22/h2-8,11,18,21H,9-10,12-17,19-20H2,1H3
• InChIKey: NEEFWJHDCICTKR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.56
LogP ≤ 5	5.79
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-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 158814694) is 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is CN1CCN(CCOc2ncc3c(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)ccnc3c2Br)CC1.

What is the InChIKey of 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The InChIKey is NEEFWJHDCICTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrF2N4O4/c1-40-12-14-41(15-13-40)16-17-44-33-31(35)32-25(21-39-33)27(8-11-38-32)45-28-7-4-23(18-26(28)37)20-30(43)34(9-10-34)29(42)19-22-2-5-24(36)6-3-22/h2-8,11,18,21H,9-10,12-17,19-20H2,1H3.

What are the key properties of 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 679.56 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 158814694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).