[(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

C28H36FN3O4 — CID 25197918

IUPAC[(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)O[C@]12C=C(C)[C@H](C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIInChI=1S/C28H36FN3O4/c1-18-16-28(36-20(3)33)17-19(2)23(18)24-25(28)27(35)32(26(24)34)11-5-4-10-30-12-14-31(15-13-30)22-8-6-21(29)7-9-22/h6-9,16,19,23-25H,4-5,10-15,17H2,1-3H3/t19?,23-,24?,25?,28-/m1/s1
InChIKeyDWFZNIQAXOOQFI-PFKYVAQQSA-N
MW497.61 g/mol
LogP3.25
Rot. Bonds7

About [(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate

[(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (PubChem CID 25197918) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is [(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
PubChem CID25197918
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name[(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
SMILESCC(=O)O[C@]12C=C(C)[C@H](C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIInChI=1S/C28H36FN3O4/c1-18-16-28(36-20(3)33)17-19(2)23(18)24-25(28)27(35)32(26(24)34)11-5-4-10-30-12-14-31(15-13-30)22-8-6-21(29)7-9-22/h6-9,16,19,23-25H,4-5,10-15,17H2,1-3H3/t19?,23-,24?,25?,28-/m1/s1
InChIKeyDWFZNIQAXOOQFI-PFKYVAQQSA-N
XLogP3.25
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The IUPAC name of [(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (CID 25197918) is [(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate.
What is the SMILES notation for [(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The canonical SMILES for [(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is CC(=O)O[C@]12C=C(C)[C@H](C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12.
What is the InChIKey of [(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The InChIKey is DWFZNIQAXOOQFI-PFKYVAQQSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-18-16-28(36-20(3)33)17-19(2)23(18)24-25(28)27(35)32(26(24)34)11-5-4-10-30-12-14-31(15-13-30)22-8-6-21(29)7-9-22/h6-9,16,19,23-25H,4-5,10-15,17H2,1-3H3/t19?,23-,24?,25?,28-/m1/s1.
What are the key properties of [(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
[(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 497.61 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is sourced from PubChem (CID 25197918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).