4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid

C27H26FN3O4 — CID 44534617

IUPAC4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(C(=O)CNCc1ccc(F)cc1)CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C27H26FN3O4/c28-22-11-8-20(9-12-22)16-29-17-25(32)31-18-26(33)30(14-4-7-19-5-2-1-3-6-19)23-13-10-21(27(34)35)15-24(23)31/h1-3,5-6,8-13,15,29H,4,7,14,16-18H2,(H,34,35)
InChIKeyAHOJWFAUNHFGRL-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.63
Rot. Bonds9

About 4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid

4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid (PubChem CID 44534617) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid
PubChem CID44534617
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(C(=O)CNCc1ccc(F)cc1)CC(=O)N2CCCc1ccccc1
InChIInChI=1S/C27H26FN3O4/c28-22-11-8-20(9-12-22)16-29-17-25(32)31-18-26(33)30(14-4-7-19-5-2-1-3-6-19)23-13-10-21(27(34)35)15-24(23)31/h1-3,5-6,8-13,15,29H,4,7,14,16-18H2,(H,34,35)
InChIKeyAHOJWFAUNHFGRL-UHFFFAOYSA-N
XLogP3.63
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid (CID 44534617) is 4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(C(=O)CNCc1ccc(F)cc1)CC(=O)N2CCCc1ccccc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid?
The InChIKey is AHOJWFAUNHFGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c28-22-11-8-20(9-12-22)16-29-17-25(32)31-18-26(33)30(14-4-7-19-5-2-1-3-6-19)23-13-10-21(27(34)35)15-24(23)31/h1-3,5-6,8-13,15,29H,4,7,14,16-18H2,(H,34,35).
What are the key properties of 4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid?
4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylamino]acetyl]-2-oxo-1-(3-phenylpropyl)-3H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 44534617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).