[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate

C25H22FN3O4 — CID 2116699

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate
SMILESO=C1CN(C(=O)COC(=O)c2ccccc2NCCc2ccc(F)cc2)c2ccccc2N1
InChIInChI=1S/C25H22FN3O4/c26-18-11-9-17(10-12-18)13-14-27-20-6-2-1-5-19(20)25(32)33-16-24(31)29-15-23(30)28-21-7-3-4-8-22(21)29/h1-12,27H,13-16H2,(H,28,30)
InChIKeyRROXUJCTADRFGR-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.62
Rot. Bonds7

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate (PubChem CID 2116699) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate
PubChem CID2116699
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate
SMILESO=C1CN(C(=O)COC(=O)c2ccccc2NCCc2ccc(F)cc2)c2ccccc2N1
InChIInChI=1S/C25H22FN3O4/c26-18-11-9-17(10-12-18)13-14-27-20-6-2-1-5-19(20)25(32)33-16-24(31)29-15-23(30)28-21-7-3-4-8-22(21)29/h1-12,27H,13-16H2,(H,28,30)
InChIKeyRROXUJCTADRFGR-UHFFFAOYSA-N
XLogP3.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate with MolForge

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Related Compounds

[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-chloro-6-fluorobenzoate
CID 2500874
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-phenylacetate
CID 3571140
4-Methyl-benzoic acid (2-morpholin-4-yl-phenylcarbamoyl)-methyl ester
CID 978518
Methyl 2-{2-[4-benzylpiperazinyl]acetylamino}benzoate
CID 2146180
2-Oxo-2-(phenylamino)ethyl 2-(phenylamino)benzoate
CID 2348438
2-(Benzylamino)-2-oxoethyl 2-(phenylamino)benzoate
CID 2389541
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2436784
(2-Morpholin-4-yl-2-oxoethyl) 2-(2,3-dimethylanilino)benzoate
CID 2998397
(2-Anilino-2-oxoethyl) 2-(4-phenylpiperazine-1-carbonyl)benzoate
CID 3640317
[2-(Benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate
CID 3958864
[2-(4-Fluoroanilino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate
CID 5021996
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-anilinobenzoate
CID 5186521

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate (CID 2116699) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate is O=C1CN(C(=O)COC(=O)c2ccccc2NCCc2ccc(F)cc2)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate?
The InChIKey is RROXUJCTADRFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c26-18-11-9-17(10-12-18)13-14-27-20-6-2-1-5-19(20)25(32)33-16-24(31)29-15-23(30)28-21-7-3-4-8-22(21)29/h1-12,27H,13-16H2,(H,28,30).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate has a molecular weight of 447.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[2-(4-fluorophenyl)ethylamino]benzoate is sourced from PubChem (CID 2116699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).