4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide

C21H17F4N3O4 — CID 25254724

IUPAC4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(N3CCCC3=O)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C21H17F4N3O4/c22-13-5-3-12(4-6-13)18(30)26-11-20(21(23,24)25)15-10-14(28-9-1-2-17(28)29)7-8-16(15)27-19(31)32-20/h3-8,10H,1-2,9,11H2,(H,26,30)(H,27,31)
InChIKeyYVGGYHZIJCVOIE-UHFFFAOYSA-N
MW451.38 g/mol
LogP3.70
Rot. Bonds4

About 4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide

4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (PubChem CID 25254724) has the molecular formula C21H17F4N3O4 and a molecular weight of 451.38 g/mol. Its IUPAC name is 4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
PubChem CID25254724
Molecular FormulaC21H17F4N3O4
Molecular Weight451.38 g/mol
Exact Mass451.12
IUPAC Name4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(N3CCCC3=O)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C21H17F4N3O4/c22-13-5-3-12(4-6-13)18(30)26-11-20(21(23,24)25)15-10-14(28-9-1-2-17(28)29)7-8-16(15)27-19(31)32-20/h3-8,10H,1-2,9,11H2,(H,26,30)(H,27,31)
InChIKeyYVGGYHZIJCVOIE-UHFFFAOYSA-N
XLogP3.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (CID 25254724) is 4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is O=C1Nc2ccc(N3CCCC3=O)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1.
What is the InChIKey of 4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The InChIKey is YVGGYHZIJCVOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4/c22-13-5-3-12(4-6-13)18(30)26-11-20(21(23,24)25)15-10-14(28-9-1-2-17(28)29)7-8-16(15)27-19(31)32-20/h3-8,10H,1-2,9,11H2,(H,26,30)(H,27,31).
What are the key properties of 4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide has a molecular weight of 451.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is sourced from PubChem (CID 25254724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).