[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate

C37H27BrClFN2O5 — CID 5167516

About [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate

[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 5167516) has the molecular formula C37H27BrClFN2O5 and a molecular weight of 713.99 g/mol. Its IUPAC name is [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 5167516
• Molecular Formula: C37H27BrClFN2O5
• Molecular Weight: 713.99 g/mol
• Exact Mass: 712.08
• IUPAC Name: [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: O=C(OC(CCCl)C(=O)c1ccc(F)cc1)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)nc2ccc(Br)cc12
• InChI: InChI=1S/C37H27BrClFN2O5/c38-20-5-12-29-27(15-20)28(37(46)47-31(13-14-39)34(43)19-1-6-21(40)7-2-19)17-30(41-29)18-3-8-22(9-4-18)42-35(44)32-23-10-11-24(26-16-25(23)26)33(32)36(42)45/h1-12,15,17,23-26,31-33H,13-14,16H2
• InChIKey: LABAVAKLKQBDTF-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.99
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate (CID 5167516) is [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate is O=C(OC(CCCl)C(=O)c1ccc(F)cc1)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)nc2ccc(Br)cc12.

What is the InChIKey of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is LABAVAKLKQBDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27BrClFN2O5/c38-20-5-12-29-27(15-20)28(37(46)47-31(13-14-39)34(43)19-1-6-21(40)7-2-19)17-30(41-29)18-3-8-22(9-4-18)42-35(44)32-23-10-11-24(26-16-25(23)26)33(32)36(42)45/h1-12,15,17,23-26,31-33H,13-14,16H2.

What are the key properties of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate?

[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 713.99 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 5167516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).