2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone

C28H22BrFN2O3 — CID 159688519

About 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone

2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone (PubChem CID 159688519) has the molecular formula C28H22BrFN2O3 and a molecular weight of 533.40 g/mol. Its IUPAC name is 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone
• PubChem CID: 159688519
• Molecular Formula: C28H22BrFN2O3
• Molecular Weight: 533.40 g/mol
• Exact Mass: 532.08
• IUPAC Name: 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone
• SMILES: Cc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2nc1Br
• InChI: InChI=1S/C28H22BrFN2O3/c1-17-14-22-26(32-27(17)29)23(10-13-31-22)35-21-8-4-19(5-9-21)16-25(34)28(11-12-28)24(33)15-18-2-6-20(30)7-3-18/h2-10,13-14H,11-12,15-16H2,1H3
• InChIKey: ITLXRESJRFUMRW-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 69.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone?

The IUPAC name of 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone (CID 159688519) is 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone.

What is the SMILES notation for 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone?

The canonical SMILES for 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone is Cc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2nc1Br.

What is the InChIKey of 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone?

The InChIKey is ITLXRESJRFUMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrFN2O3/c1-17-14-22-26(32-27(17)29)23(10-13-31-22)35-21-8-4-19(5-9-21)16-25(34)28(11-12-28)24(33)15-18-2-6-20(30)7-3-18/h2-10,13-14H,11-12,15-16H2,1H3.

What are the key properties of 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone?

2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone has a molecular weight of 533.40 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-7-methyl-1,5-naphthyridin-4-yl)oxy]phenyl]-1-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]ethanone is sourced from PubChem (CID 159688519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).