2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide

C26H23FN2O5 — CID 46035734

IUPAC2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21)c1ccccc1
InChIInChI=1S/C26H23FN2O5/c1-17(18-6-3-2-4-7-18)28-25(31)14-29-22-12-19(10-11-24(22)34-16-26(29)32)23(30)15-33-21-9-5-8-20(27)13-21/h2-13,17H,14-16H2,1H3,(H,28,31)
InChIKeyXJMJTCUKHKTKRW-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.69
Rot. Bonds8

About 2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide

2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide (PubChem CID 46035734) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
PubChem CID46035734
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Name2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21)c1ccccc1
InChIInChI=1S/C26H23FN2O5/c1-17(18-6-3-2-4-7-18)28-25(31)14-29-22-12-19(10-11-24(22)34-16-26(29)32)23(30)15-33-21-9-5-8-20(27)13-21/h2-13,17H,14-16H2,1H3,(H,28,31)
InChIKeyXJMJTCUKHKTKRW-UHFFFAOYSA-N
XLogP3.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide (CID 46035734) is 2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide is CC(NC(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21)c1ccccc1.
What is the InChIKey of 2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?
The InChIKey is XJMJTCUKHKTKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-17(18-6-3-2-4-7-18)28-25(31)14-29-22-12-19(10-11-24(22)34-16-26(29)32)23(30)15-33-21-9-5-8-20(27)13-21/h2-13,17H,14-16H2,1H3,(H,28,31).
What are the key properties of 2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?
2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 462.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 46035734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).