2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid

C23H25FN2O5 — CID 67603197

IUPAC2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
SMILESCC(C)CN1C(=O)C(CC(=O)C(N)C(=O)O)OC(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H25FN2O5/c1-13(2)12-26-17-10-6-4-8-15(17)21(14-7-3-5-9-16(14)24)31-19(22(26)28)11-18(27)20(25)23(29)30/h3-10,13,19-21H,11-12,25H2,1-2H3,(H,29,30)
InChIKeyXUPIEFWUDXAALT-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.67
Rot. Bonds7

About 2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid

2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid (PubChem CID 67603197) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
PubChem CID67603197
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid
SMILESCC(C)CN1C(=O)C(CC(=O)C(N)C(=O)O)OC(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H25FN2O5/c1-13(2)12-26-17-10-6-4-8-15(17)21(14-7-3-5-9-16(14)24)31-19(22(26)28)11-18(27)20(25)23(29)30/h3-10,13,19-21H,11-12,25H2,1-2H3,(H,29,30)
InChIKeyXUPIEFWUDXAALT-UHFFFAOYSA-N
XLogP2.67
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
The IUPAC name of 2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid (CID 67603197) is 2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid is CC(C)CN1C(=O)C(CC(=O)C(N)C(=O)O)OC(c2ccccc2F)c2ccccc21.
What is the InChIKey of 2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
The InChIKey is XUPIEFWUDXAALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-13(2)12-26-17-10-6-4-8-15(17)21(14-7-3-5-9-16(14)24)31-19(22(26)28)11-18(27)20(25)23(29)30/h3-10,13,19-21H,11-12,25H2,1-2H3,(H,29,30).
What are the key properties of 2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid?
2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid has a molecular weight of 428.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-3-oxobutanoic acid is sourced from PubChem (CID 67603197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).