1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one

C27H24FN3O2 — CID 89016860

IUPAC1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one
SMILESNc1ccc(OC(c2ccnc3ccccc23)C(c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C27H24FN3O2/c28-19-9-7-18(8-10-19)26(31-17-3-6-25(31)32)27(33-21-13-11-20(29)12-14-21)23-15-16-30-24-5-2-1-4-22(23)24/h1-2,4-5,7-16,26-27H,3,6,17,29H2
InChIKeyFUKZKEREGWGHBD-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.44
Rot. Bonds6

About 1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one

1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one (PubChem CID 89016860) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one
PubChem CID89016860
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one
SMILESNc1ccc(OC(c2ccnc3ccccc23)C(c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C27H24FN3O2/c28-19-9-7-18(8-10-19)26(31-17-3-6-25(31)32)27(33-21-13-11-20(29)12-14-21)23-15-16-30-24-5-2-1-4-22(23)24/h1-2,4-5,7-16,26-27H,3,6,17,29H2
InChIKeyFUKZKEREGWGHBD-UHFFFAOYSA-N
XLogP5.44
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one (CID 89016860) is 1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one is Nc1ccc(OC(c2ccnc3ccccc23)C(c2ccc(F)cc2)N2CCCC2=O)cc1.
What is the InChIKey of 1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one?
The InChIKey is FUKZKEREGWGHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c28-19-9-7-18(8-10-19)26(31-17-3-6-25(31)32)27(33-21-13-11-20(29)12-14-21)23-15-16-30-24-5-2-1-4-22(23)24/h1-2,4-5,7-16,26-27H,3,6,17,29H2.
What are the key properties of 1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one?
1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one has a molecular weight of 441.51 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenoxy)-1-(4-fluorophenyl)-2-quinolin-4-ylethyl]pyrrolidin-2-one is sourced from PubChem (CID 89016860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).