4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C23H26FN3O3 — CID 46503188

IUPAC4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C(CCN1C(=O)C2C3C=CC(CC3)C2C1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H26FN3O3/c24-17-3-1-2-4-18(17)25-11-13-26(14-12-25)19(28)9-10-27-22(29)20-15-5-6-16(8-7-15)21(20)23(27)30/h1-6,15-16,20-21H,7-14H2
InChIKeyKVHFQWDKTPZORP-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.06
Rot. Bonds4

About 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 46503188) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID46503188
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C(CCN1C(=O)C2C3C=CC(CC3)C2C1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H26FN3O3/c24-17-3-1-2-4-18(17)25-11-13-26(14-12-25)19(28)9-10-27-22(29)20-15-5-6-16(8-7-15)21(20)23(27)30/h1-6,15-16,20-21H,7-14H2
InChIKeyKVHFQWDKTPZORP-UHFFFAOYSA-N
XLogP2.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 46503188) is 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C(CCN1C(=O)C2C3C=CC(CC3)C2C1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is KVHFQWDKTPZORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c24-17-3-1-2-4-18(17)25-11-13-26(14-12-25)19(28)9-10-27-22(29)20-15-5-6-16(8-7-15)21(20)23(27)30/h1-6,15-16,20-21H,7-14H2.
What are the key properties of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 411.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 46503188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).