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

C27H34FN3O5 — CID 25199073

IUPAC[(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-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(OCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIInChI=1S/C27H34FN3O5/c1-17-15-27(36-19(3)32)16-18(2)22(17)23-24(27)26(34)31(25(23)33)35-14-4-9-29-10-12-30(13-11-29)21-7-5-20(28)6-8-21/h5-8,15,18,22-24H,4,9-14,16H2,1-3H3/t18?,22-,23?,24?,27-/m1/s1
InChIKeyBJAGYTVPGRIZQK-JTVRSOSESA-N
MW499.58 g/mol
LogP2.79
Rot. Bonds7

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

[(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (PubChem CID 25199073) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is [(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-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-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
PubChem CID25199073
Molecular FormulaC27H34FN3O5
Molecular Weight499.58 g/mol
Exact Mass499.25
IUPAC Name[(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-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(OCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIInChI=1S/C27H34FN3O5/c1-17-15-27(36-19(3)32)16-18(2)22(17)23-24(27)26(34)31(25(23)33)35-14-4-9-29-10-12-30(13-11-29)21-7-5-20(28)6-8-21/h5-8,15,18,22-24H,4,9-14,16H2,1-3H3/t18?,22-,23?,24?,27-/m1/s1
InChIKeyBJAGYTVPGRIZQK-JTVRSOSESA-N
XLogP2.79
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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

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Related Compounds

[8,11-Dimethyl-3,5-dioxo-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565360
[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 44565361
[8,11-Dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565418
[4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565421
[8,11-Dimethyl-3,5-dioxo-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565434
[4-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565435
[4-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565436
[4-[4-(4-Benzylpiperazin-1-yl)butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565378
[4-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3,5,8-trioxo-4-azatricyclo[5.2.2.02,6]undecan-1-yl] acetate
CID 129904011
11-[3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione
CID 11408726
11-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-3,7-dimethyl-14-oxa-11-azatetracyclo[6.5.1.01,6.09,13]tetradec-6-ene-10,12-dione
CID 24204155
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-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-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate (CID 25199073) is [(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-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-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-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-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-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(OCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12.
What is the InChIKey of [(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
The InChIKey is BJAGYTVPGRIZQK-JTVRSOSESA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-17-15-27(36-19(3)32)16-18(2)22(17)23-24(27)26(34)31(25(23)33)35-14-4-9-29-10-12-30(13-11-29)21-7-5-20(28)6-8-21/h5-8,15,18,22-24H,4,9-14,16H2,1-3H3/t18?,22-,23?,24?,27-/m1/s1.
What are the key properties of [(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate?
[(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate has a molecular weight of 499.58 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate is sourced from PubChem (CID 25199073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).