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

C26H23FN2O5 — CID 46034767

IUPACN-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESCC(C(=O)NCc1ccccc1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21
InChIInChI=1S/C26H23FN2O5/c1-17(26(32)28-14-18-5-3-2-4-6-18)29-22-13-19(7-12-24(22)34-16-25(29)31)23(30)15-33-21-10-8-20(27)9-11-21/h2-13,17H,14-16H2,1H3,(H,28,32)
InChIKeyPJUNBIFLKZIVAH-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.52
Rot. Bonds8

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

N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 46034767) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
PubChem CID46034767
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC NameN-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESCC(C(=O)NCc1ccccc1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21
InChIInChI=1S/C26H23FN2O5/c1-17(26(32)28-14-18-5-3-2-4-6-18)29-22-13-19(7-12-24(22)34-16-25(29)31)23(30)15-33-21-10-8-20(27)9-11-21/h2-13,17H,14-16H2,1H3,(H,28,32)
InChIKeyPJUNBIFLKZIVAH-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The IUPAC name of N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 46034767) is N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.
What is the SMILES notation for N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The canonical SMILES for N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is CC(C(=O)NCc1ccccc1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21.
What is the InChIKey of N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The InChIKey is PJUNBIFLKZIVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-17(26(32)28-14-18-5-3-2-4-6-18)29-22-13-19(7-12-24(22)34-16-25(29)31)23(30)15-33-21-10-8-20(27)9-11-21/h2-13,17H,14-16H2,1H3,(H,28,32).
What are the key properties of N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 462.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 46034767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).