4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride

C25H31ClFN3O2 — CID 23723172

IUPAC4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride
SMILESCl.O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H30FN3O2.ClH/c26-16-3-5-17(6-4-16)28-13-11-27(12-14-28)9-1-2-10-29-24(30)22-18-7-8-19(21-15-20(18)21)23(22)25(29)31;/h3-8,18-23H,1-2,9-15H2;1H
InChIKeyPWHSLAJGMWVUOX-UHFFFAOYSA-N
MW459.99 g/mol
LogP3.20
Rot. Bonds6

About 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride

4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride (PubChem CID 23723172) has the molecular formula C25H31ClFN3O2 and a molecular weight of 459.99 g/mol. Its IUPAC name is 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride.

Molecular Properties

Compound Name4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride
PubChem CID23723172
Molecular FormulaC25H31ClFN3O2
Molecular Weight459.99 g/mol
Exact Mass459.21
IUPAC Name4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride
SMILESCl.O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H30FN3O2.ClH/c26-16-3-5-17(6-4-16)28-13-11-27(12-14-28)9-1-2-10-29-24(30)22-18-7-8-19(21-15-20(18)21)23(22)25(29)31;/h3-8,18-23H,1-2,9-15H2;1H
InChIKeyPWHSLAJGMWVUOX-UHFFFAOYSA-N
XLogP3.20
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.99
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride?
The IUPAC name of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride (CID 23723172) is 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride.
What is the SMILES notation for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride?
The canonical SMILES for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride is Cl.O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride?
The InChIKey is PWHSLAJGMWVUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2.ClH/c26-16-3-5-17(6-4-16)28-13-11-27(12-14-28)9-1-2-10-29-24(30)22-18-7-8-19(21-15-20(18)21)23(22)25(29)31;/h3-8,18-23H,1-2,9-15H2;1H.
What are the key properties of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride?
4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride has a molecular weight of 459.99 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride is sourced from PubChem (CID 23723172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).