8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile

C29H22FN3O4 — CID 158172233

About 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile

8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile (PubChem CID 158172233) has the molecular formula C29H22FN3O4 and a molecular weight of 495.51 g/mol. Its IUPAC name is 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 158172233
• Molecular Formula: C29H22FN3O4
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.16
• IUPAC Name: 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2nc1C#N
• InChI: InChI=1S/C29H22FN3O4/c1-36-25-16-22-28(33-23(25)17-31)24(10-13-32-22)37-21-8-4-19(5-9-21)15-27(35)29(11-12-29)26(34)14-18-2-6-20(30)7-3-18/h2-10,13,16H,11-12,14-15H2,1H3
• InChIKey: FXPAPNLOHPEHIZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 102.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile (CID 158172233) is 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile is COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2nc1C#N.

What is the InChIKey of 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile?

The InChIKey is FXPAPNLOHPEHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O4/c1-36-25-16-22-28(33-23(25)17-31)24(10-13-32-22)37-21-8-4-19(5-9-21)15-27(35)29(11-12-29)26(34)14-18-2-6-20(30)7-3-18/h2-10,13,16H,11-12,14-15H2,1H3.

What are the key properties of 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile?

8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile has a molecular weight of 495.51 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-3-methoxy-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 158172233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).