1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C28H27FN4O2 — CID 171552486

About 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171552486) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171552486
• Molecular Formula: C28H27FN4O2
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.21
• IUPAC Name: 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2cc(OC)nc3cc(-c4cccc5cccc(CC)c45)cnc23)CC1
• InChI: InChI=1S/C28H27FN4O2/c1-4-19-7-5-8-20-9-6-10-22(26(19)20)21-15-23-27(30-17-21)24(16-25(31-23)35-3)32-11-13-33(14-12-32)28(34)18(2)29/h5-10,15-17H,2,4,11-14H2,1,3H3
• InChIKey: BYRIXAOIKJYRQA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171552486) is 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2cc(OC)nc3cc(-c4cccc5cccc(CC)c45)cnc23)CC1.

What is the InChIKey of 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is BYRIXAOIKJYRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-4-19-7-5-8-20-9-6-10-22(26(19)20)21-15-23-27(30-17-21)24(16-25(31-23)35-3)32-11-13-33(14-12-32)28(34)18(2)29/h5-10,15-17H,2,4,11-14H2,1,3H3.

What are the key properties of 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 470.55 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-ethylnaphthalen-1-yl)-2-methoxy-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171552486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).