1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H21ClF2N4O2 — CID 171752454

About 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171752454) has the molecular formula C26H21ClF2N4O2 and a molecular weight of 494.93 g/mol. Its IUPAC name is 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171752454
• Molecular Formula: C26H21ClF2N4O2
• Molecular Weight: 494.93 g/mol
• Exact Mass: 494.13
• IUPAC Name: 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2c(OC)cnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1
• InChI: InChI=1S/C26H21ClF2N4O2/c1-3-20(34)32-9-11-33(12-10-32)26-17-13-30-24(23(29)25(17)31-14-19(26)35-2)16-6-4-5-15-7-8-18(28)22(27)21(15)16/h3-8,13-14H,1,9-12H2,2H3
• InChIKey: VCYHXCQDHMEUSJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.93
LogP ≤ 5	5.22
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-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 171752454) is 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2c(OC)cnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1.

What is the InChIKey of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VCYHXCQDHMEUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N4O2/c1-3-20(34)32-9-11-33(12-10-32)26-17-13-30-24(23(29)25(17)31-14-19(26)35-2)16-6-4-5-15-7-8-18(28)22(27)21(15)16/h3-8,13-14H,1,9-12H2,2H3.

What are the key properties of 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 494.93 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-3-methoxy-1,6-naphthyridin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171752454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).