4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid

C29H28FN5O3 — CID 57411696

IUPAC4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2nc1-c1ccccc1
InChIInChI=1S/C29H28FN5O3/c30-22-9-11-23(12-10-22)34-15-17-35(18-16-34)29(38)21-8-13-24-25(19-21)33-28(31-14-4-7-26(36)37)27(32-24)20-5-2-1-3-6-20/h1-3,5-6,8-13,19H,4,7,14-18H2,(H,31,33)(H,36,37)
InChIKeyYLGGKIXDLNCBDG-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.68
Rot. Bonds8

About 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid

4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid (PubChem CID 57411696) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid
PubChem CID57411696
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2nc1-c1ccccc1
InChIInChI=1S/C29H28FN5O3/c30-22-9-11-23(12-10-22)34-15-17-35(18-16-34)29(38)21-8-13-24-25(19-21)33-28(31-14-4-7-26(36)37)27(32-24)20-5-2-1-3-6-20/h1-3,5-6,8-13,19H,4,7,14-18H2,(H,31,33)(H,36,37)
InChIKeyYLGGKIXDLNCBDG-UHFFFAOYSA-N
XLogP4.68
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093007
5-[3-phenyl-7-(piperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 57410871
(2,3-dimethylquinoxalin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 9032564
[2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 169286573
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
methyl 2-(4-fluorophenyl)-3-(propylamino)quinoxaline-6-carboxylate
CID 70664870
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 50828762
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 50828707
[4-(4-fluorophenyl)piperazin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 2106289
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid (CID 57411696) is 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid is O=C(O)CCCNc1nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2nc1-c1ccccc1.
What is the InChIKey of 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid?
The InChIKey is YLGGKIXDLNCBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c30-22-9-11-23(12-10-22)34-15-17-35(18-16-34)29(38)21-8-13-24-25(19-21)33-28(31-14-4-7-26(36)37)27(32-24)20-5-2-1-3-6-20/h1-3,5-6,8-13,19H,4,7,14-18H2,(H,31,33)(H,36,37).
What are the key properties of 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid?
4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid has a molecular weight of 513.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-phenylquinoxalin-2-yl]amino]butanoic acid is sourced from PubChem (CID 57411696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).