5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid

C27H24FN3O3 — CID 57410158

IUPAC5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)NCc3ccccc3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O3/c28-21-13-10-19(11-14-21)26-23(8-4-5-9-25(32)33)30-24-16-20(12-15-22(24)31-26)27(34)29-17-18-6-2-1-3-7-18/h1-3,6-7,10-16H,4-5,8-9,17H2,(H,29,34)(H,32,33)
InChIKeyULBQWOQDFKIDJN-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.16
Rot. Bonds9

About 5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid

5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid (PubChem CID 57410158) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
PubChem CID57410158
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)NCc3ccccc3)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O3/c28-21-13-10-19(11-14-21)26-23(8-4-5-9-25(32)33)30-24-16-20(12-15-22(24)31-26)27(34)29-17-18-6-2-1-3-7-18/h1-3,6-7,10-16H,4-5,8-9,17H2,(H,29,34)(H,32,33)
InChIKeyULBQWOQDFKIDJN-UHFFFAOYSA-N
XLogP5.16
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 147316365
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 162230449
5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57411737
5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 126659358
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037

Frequently Asked Questions

What is the IUPAC name of 5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid (CID 57410158) is 5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(C(=O)NCc3ccccc3)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid?
The InChIKey is ULBQWOQDFKIDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c28-21-13-10-19(11-14-21)26-23(8-4-5-9-25(32)33)30-24-16-20(12-15-22(24)31-26)27(34)29-17-18-6-2-1-3-7-18/h1-3,6-7,10-16H,4-5,8-9,17H2,(H,29,34)(H,32,33).
What are the key properties of 5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid?
5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid has a molecular weight of 457.51 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 57410158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).