5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

C28H26FN3O3 — CID 57410153

IUPAC5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESC[C@H](NC(=O)c1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)nc2c1)c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O3/c1-18(19-11-14-22(29)15-12-19)30-28(35)21-13-16-23-25(17-21)31-24(9-5-6-10-26(33)34)27(32-23)20-7-3-2-4-8-20/h2-4,7-8,11-18H,5-6,9-10H2,1H3,(H,30,35)(H,33,34)/t18-/m0/s1
InChIKeyPBWZNRGCNJVWMK-SFHVURJKSA-N
MW471.53 g/mol
LogP5.72
Rot. Bonds9

About 5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (PubChem CID 57410153) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
PubChem CID57410153
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESC[C@H](NC(=O)c1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)nc2c1)c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O3/c1-18(19-11-14-22(29)15-12-19)30-28(35)21-13-16-23-25(17-21)31-24(9-5-6-10-26(33)34)27(32-23)20-7-3-2-4-8-20/h2-4,7-8,11-18H,5-6,9-10H2,1H3,(H,30,35)(H,33,34)/t18-/m0/s1
InChIKeyPBWZNRGCNJVWMK-SFHVURJKSA-N
XLogP5.72
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.72
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-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 162230449
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
2-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(5-nitroso-5-oxopentyl)quinoline-6-carboxamide
CID 126659186
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 147316365
tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid
CID 162125233
N-(1-naphthalen-1-ylethyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853062
5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129210465
6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid
CID 54867660

Frequently Asked Questions

What is the IUPAC name of 5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (CID 57410153) is 5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is C[C@H](NC(=O)c1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)nc2c1)c1ccc(F)cc1.
What is the InChIKey of 5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The InChIKey is PBWZNRGCNJVWMK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-18(19-11-14-22(29)15-12-19)30-28(35)21-13-16-23-25(17-21)31-24(9-5-6-10-26(33)34)27(32-23)20-7-3-2-4-8-20/h2-4,7-8,11-18H,5-6,9-10H2,1H3,(H,30,35)(H,33,34)/t18-/m0/s1.
What are the key properties of 5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid has a molecular weight of 471.53 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 57410153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).