5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H38ClFN6O8 — CID 162472079

About 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162472079) has the molecular formula C42H38ClFN6O8 and a molecular weight of 809.25 g/mol. Its IUPAC name is 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 162472079
• Molecular Formula: C42H38ClFN6O8
• Molecular Weight: 809.25 g/mol
• Exact Mass: 808.24
• IUPAC Name: 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCOCCCCC(=O)N4CCN(c5ncnc6c(F)c(-c7cc(O)cc8ccccc78)c(Cl)cc56)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H38ClFN6O8/c43-32-22-31-38(37(44)36(32)29-20-25(51)19-24-5-1-2-6-27(24)29)45-23-46-39(31)49-14-12-48(13-15-49)35(53)7-3-4-16-57-17-18-58-26-8-9-28-30(21-26)42(56)50(41(28)55)33-10-11-34(52)47-40(33)54/h1-2,5-6,8-9,19-23,33,51H,3-4,7,10-18H2,(H,47,52,54)
• InChIKey: MGFUJKLPZJKIPA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 171.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.25
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162472079) is 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCOCCCCC(=O)N4CCN(c5ncnc6c(F)c(-c7cc(O)cc8ccccc78)c(Cl)cc56)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MGFUJKLPZJKIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38ClFN6O8/c43-32-22-31-38(37(44)36(32)29-20-25(51)19-24-5-1-2-6-27(24)29)45-23-46-39(31)49-14-12-48(13-15-49)35(53)7-3-4-16-57-17-18-58-26-8-9-28-30(21-26)42(56)50(41(28)55)33-10-11-34(52)47-40(33)54/h1-2,5-6,8-9,19-23,33,51H,3-4,7,10-18H2,(H,47,52,54).

What are the key properties of 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 809.25 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-5-oxopentoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162472079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).