3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C28H21F4N3O7 — CID 166722111

IUPAC3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)CC(NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccccc21)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C28H21F4N3O7/c29-16-10-17(30)25(32)26(24(16)31)42-14-21(36)18(11-23(38)39)33-22(37)13-35-20-9-5-4-8-19(20)34(27(40)28(35)41)12-15-6-2-1-3-7-15/h1-10,18H,11-14H2,(H,33,37)(H,38,39)
InChIKeyFQUPIYVOSOVLPU-UHFFFAOYSA-N
MW587.48 g/mol
LogP2.38
Rot. Bonds11

About 3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 166722111) has the molecular formula C28H21F4N3O7 and a molecular weight of 587.48 g/mol. Its IUPAC name is 3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID166722111
Molecular FormulaC28H21F4N3O7
Molecular Weight587.48 g/mol
Exact Mass587.13
IUPAC Name3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)CC(NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccccc21)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C28H21F4N3O7/c29-16-10-17(30)25(32)26(24(16)31)42-14-21(36)18(11-23(38)39)33-22(37)13-35-20-9-5-4-8-19(20)34(27(40)28(35)41)12-15-6-2-1-3-7-15/h1-10,18H,11-14H2,(H,33,37)(H,38,39)
InChIKeyFQUPIYVOSOVLPU-UHFFFAOYSA-N
XLogP2.38
TPSA136.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 166722111) is 3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)CC(NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccccc21)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is FQUPIYVOSOVLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N3O7/c29-16-10-17(30)25(32)26(24(16)31)42-14-21(36)18(11-23(38)39)33-22(37)13-35-20-9-5-4-8-19(20)34(27(40)28(35)41)12-15-6-2-1-3-7-15/h1-10,18H,11-14H2,(H,33,37)(H,38,39).
What are the key properties of 3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 587.48 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 166722111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).