1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one

C26H26FN3O3 — CID 68574222

IUPAC1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one
SMILESO=C(c1cc(Cn2ccc(=O)c3ccccc32)ccc1F)N1CCN(C2CCCC2)C(=O)C1
InChIInChI=1S/C26H26FN3O3/c27-22-10-9-18(16-28-12-11-24(31)20-7-3-4-8-23(20)28)15-21(22)26(33)29-13-14-30(25(32)17-29)19-5-1-2-6-19/h3-4,7-12,15,19H,1-2,5-6,13-14,16-17H2
InChIKeyLJJGFSVAFLEMSK-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.42
Rot. Bonds4

About 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one

1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one (PubChem CID 68574222) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one.

Molecular Properties

Compound Name1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one
PubChem CID68574222
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one
SMILESO=C(c1cc(Cn2ccc(=O)c3ccccc32)ccc1F)N1CCN(C2CCCC2)C(=O)C1
InChIInChI=1S/C26H26FN3O3/c27-22-10-9-18(16-28-12-11-24(31)20-7-3-4-8-23(20)28)15-21(22)26(33)29-13-14-30(25(32)17-29)19-5-1-2-6-19/h3-4,7-12,15,19H,1-2,5-6,13-14,16-17H2
InChIKeyLJJGFSVAFLEMSK-UHFFFAOYSA-N
XLogP3.42
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one?
The IUPAC name of 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one (CID 68574222) is 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one.
What is the SMILES notation for 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one?
The canonical SMILES for 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one is O=C(c1cc(Cn2ccc(=O)c3ccccc32)ccc1F)N1CCN(C2CCCC2)C(=O)C1.
What is the InChIKey of 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one?
The InChIKey is LJJGFSVAFLEMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-22-10-9-18(16-28-12-11-24(31)20-7-3-4-8-23(20)28)15-21(22)26(33)29-13-14-30(25(32)17-29)19-5-1-2-6-19/h3-4,7-12,15,19H,1-2,5-6,13-14,16-17H2.
What are the key properties of 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one?
1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one has a molecular weight of 447.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one is sourced from PubChem (CID 68574222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).