3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one

C23H31FN4O3 — CID 167772223

IUPAC3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESO=C(CN1CCN(C(=O)C2CCN(c3ccc(F)cc3)C2=O)CC1)N1CCCCCC1
InChIInChI=1S/C23H31FN4O3/c24-18-5-7-19(8-6-18)28-12-9-20(23(28)31)22(30)27-15-13-25(14-16-27)17-21(29)26-10-3-1-2-4-11-26/h5-8,20H,1-4,9-17H2
InChIKeyZJTDXSCAEBSLOO-UHFFFAOYSA-N
MW430.52 g/mol
LogP1.73
Rot. Bonds4

About 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 167772223) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID167772223
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESO=C(CN1CCN(C(=O)C2CCN(c3ccc(F)cc3)C2=O)CC1)N1CCCCCC1
InChIInChI=1S/C23H31FN4O3/c24-18-5-7-19(8-6-18)28-12-9-20(23(28)31)22(30)27-15-13-25(14-16-27)17-21(29)26-10-3-1-2-4-11-26/h5-8,20H,1-4,9-17H2
InChIKeyZJTDXSCAEBSLOO-UHFFFAOYSA-N
XLogP1.73
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353711
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157
(3R)-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 40649107
1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 55466088
2-[4-(4-fluorophenyl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 16674603
1-(4-methylphenyl)-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 43034008
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 120806501
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 112839735
1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 95707310
4-fluoro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543562
1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 46062404
2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543453

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one (CID 167772223) is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one is O=C(CN1CCN(C(=O)C2CCN(c3ccc(F)cc3)C2=O)CC1)N1CCCCCC1.
What is the InChIKey of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is ZJTDXSCAEBSLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3/c24-18-5-7-19(8-6-18)28-12-9-20(23(28)31)22(30)27-15-13-25(14-16-27)17-21(29)26-10-3-1-2-4-11-26/h5-8,20H,1-4,9-17H2.
What are the key properties of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one?
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 430.52 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 167772223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).