4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H22FN3O3 — CID 4099040

IUPAC4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H22FN3O3/c22-15-3-1-2-4-16(15)23-7-9-24(10-8-23)17(26)12-25-20(27)18-13-5-6-14(11-13)19(18)21(25)28/h1-6,13-14,18-19H,7-12H2
InChIKeyYVHGCMCXWCCJQZ-UHFFFAOYSA-N
MW383.42 g/mol
LogP1.28
Rot. Bonds3

About 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 4099040) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID4099040
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H22FN3O3/c22-15-3-1-2-4-16(15)23-7-9-24(10-8-23)17(26)12-25-20(27)18-13-5-6-14(11-13)19(18)21(25)28/h1-6,13-14,18-19H,7-12H2
InChIKeyYVHGCMCXWCCJQZ-UHFFFAOYSA-N
XLogP1.28
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.28
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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Related Compounds

(1R,2S,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926
(1R,2R,6S,7R)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376360
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51149760
(1R,2R,6S,7R)-4-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98182204
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1439137
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995427
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 18106218
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolidine-3,5-dione
CID 110703277
(1R,2R,6S,7R)-4-[2-[(1R,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711684
(1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98151273
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 25343856
6-bromo-1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
CID 22576637

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 4099040) is 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YVHGCMCXWCCJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c22-15-3-1-2-4-16(15)23-7-9-24(10-8-23)17(26)12-25-20(27)18-13-5-6-14(11-13)19(18)21(25)28/h1-6,13-14,18-19H,7-12H2.
What are the key properties of 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 383.42 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 4099040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).