(1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C31H33F2N3O2 — CID 10256028

About (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 10256028) has the molecular formula C31H33F2N3O2 and a molecular weight of 517.62 g/mol. Its IUPAC name is (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 10256028
• Molecular Formula: C31H33F2N3O2
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.25
• IUPAC Name: (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• SMILES: O=C1C2C(C(=O)N1CCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@H]1C=C[C@@H]2C2CC21
• InChI: InChI=1S/C31H33F2N3O2/c32-21-6-2-19(3-7-21)29(20-4-8-22(33)9-5-20)35-16-14-34(15-17-35)12-1-13-36-30(37)27-23-10-11-24(26-18-25(23)26)28(27)31(36)38/h2-11,23-29H,1,12-18H2/t23-,24+,25?,26?,27?,28?
• InChIKey: ATYIJCXOKJUAPC-SUOJPJRVSA-N
• XLogP: 4.11
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 10256028) is (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

What is the SMILES notation for (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The canonical SMILES for (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1C2C(C(=O)N1CCCN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@H]1C=C[C@@H]2C2CC21.

What is the InChIKey of (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The InChIKey is ATYIJCXOKJUAPC-SUOJPJRVSA-N. The full InChI is InChI=1S/C31H33F2N3O2/c32-21-6-2-19(3-7-21)29(20-4-8-22(33)9-5-20)35-16-14-34(15-17-35)12-1-13-36-30(37)27-23-10-11-24(26-18-25(23)26)28(27)31(36)38/h2-11,23-29H,1,12-18H2/t23-,24+,25?,26?,27?,28?.

What are the key properties of (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

(1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 517.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 10256028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).