3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H44Cl2F3N7O5 — CID 156653131

About 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156653131) has the molecular formula C43H44Cl2F3N7O5 and a molecular weight of 866.77 g/mol. Its IUPAC name is 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156653131
• Molecular Formula: C43H44Cl2F3N7O5
• Molecular Weight: 866.77 g/mol
• Exact Mass: 865.27
• IUPAC Name: 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=C(Cl)C(=O)N1CCN(C2=NCN(C)c3c2cc(Cl)c(-c2c(F)cccc2OCCCN2CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC2)c3F)CC1
• InChI: InChI=1S/C43H44Cl2F3N7O5/c1-24(44)42(58)54-16-14-53(15-17-54)40-29-21-31(45)36(38(48)39(29)51(2)23-49-40)37-32(47)5-3-6-34(37)60-18-4-11-52-12-9-25(10-13-52)27-19-26(46)20-28-30(27)22-55(43(28)59)33-7-8-35(56)50-41(33)57/h3,5-6,19-21,25,33H,1,4,7-18,22-23H2,2H3,(H,50,56,57)
• InChIKey: HXUXUXLNOWNHCL-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.77
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156653131) is 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=C(Cl)C(=O)N1CCN(C2=NCN(C)c3c2cc(Cl)c(-c2c(F)cccc2OCCCN2CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC2)c3F)CC1.

What is the InChIKey of 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HXUXUXLNOWNHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44Cl2F3N7O5/c1-24(44)42(58)54-16-14-53(15-17-54)40-29-21-31(45)36(38(48)39(29)51(2)23-49-40)37-32(47)5-3-6-34(37)60-18-4-11-52-12-9-25(10-13-52)27-19-26(46)20-28-30(27)22-55(43(28)59)33-7-8-35(56)50-41(33)57/h3,5-6,19-21,25,33H,1,4,7-18,22-23H2,2H3,(H,50,56,57).

What are the key properties of 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 866.77 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[3-[2-[6-chloro-4-[4-(2-chloroprop-2-enoyl)piperazin-1-yl]-8-fluoro-1-methyl-2H-quinazolin-7-yl]-3-fluorophenoxy]propyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156653131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).