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

C22H15F4N3O4 — CID 44550271

IUPAC4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-n3ccccc3=O)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C22H15F4N3O4/c23-14-6-4-13(5-7-14)19(31)27-12-21(22(24,25)26)16-11-15(29-10-2-1-3-18(29)30)8-9-17(16)28-20(32)33-21/h1-11H,12H2,(H,27,31)(H,28,32)
InChIKeyKBHVWGCMKZINBN-UHFFFAOYSA-N
MW461.37 g/mol
LogP3.73
Rot. Bonds4

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

4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (PubChem CID 44550271) has the molecular formula C22H15F4N3O4 and a molecular weight of 461.37 g/mol. Its IUPAC name is 4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
PubChem CID44550271
Molecular FormulaC22H15F4N3O4
Molecular Weight461.37 g/mol
Exact Mass461.10
IUPAC Name4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-n3ccccc3=O)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C22H15F4N3O4/c23-14-6-4-13(5-7-14)19(31)27-12-21(22(24,25)26)16-11-15(29-10-2-1-3-18(29)30)8-9-17(16)28-20(32)33-21/h1-11H,12H2,(H,27,31)(H,28,32)
InChIKeyKBHVWGCMKZINBN-UHFFFAOYSA-N
XLogP3.73
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (CID 44550271) is 4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is O=C1Nc2ccc(-n3ccccc3=O)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1.
What is the InChIKey of 4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The InChIKey is KBHVWGCMKZINBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O4/c23-14-6-4-13(5-7-14)19(31)27-12-21(22(24,25)26)16-11-15(29-10-2-1-3-18(29)30)8-9-17(16)28-20(32)33-21/h1-11H,12H2,(H,27,31)(H,28,32).
What are the key properties of 4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide has a molecular weight of 461.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[2-oxo-6-(2-oxo-1-pyridinyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is sourced from PubChem (CID 44550271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).