2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one

C23H26FN3O2 — CID 23723340

IUPAC2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
SMILESO=c1cc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)[nH]c2ccccc12
InChIInChI=1S/C23H26FN3O2/c24-18-7-5-17(6-8-18)14-27-11-10-26(16-20(27)9-12-28)15-19-13-23(29)21-3-1-2-4-22(21)25-19/h1-8,13,20,28H,9-12,14-16H2,(H,25,29)
InChIKeyFYNILRJOQQPDBD-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.74
Rot. Bonds6

About 2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one

2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one (PubChem CID 23723340) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
PubChem CID23723340
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
SMILESO=c1cc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)[nH]c2ccccc12
InChIInChI=1S/C23H26FN3O2/c24-18-7-5-17(6-8-18)14-27-11-10-26(16-20(27)9-12-28)15-19-13-23(29)21-3-1-2-4-22(21)25-19/h1-8,13,20,28H,9-12,14-16H2,(H,25,29)
InChIKeyFYNILRJOQQPDBD-UHFFFAOYSA-N
XLogP2.74
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one (CID 23723340) is 2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one is O=c1cc(CN2CCN(Cc3ccc(F)cc3)C(CCO)C2)[nH]c2ccccc12.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
The InChIKey is FYNILRJOQQPDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c24-18-7-5-17(6-8-18)14-27-11-10-26(16-20(27)9-12-28)15-19-13-23(29)21-3-1-2-4-22(21)25-19/h1-8,13,20,28H,9-12,14-16H2,(H,25,29).
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one?
2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one has a molecular weight of 395.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 23723340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).