4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide

C22H21F3N2O4 — CID 23518460

IUPAC4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide
SMILESCCC(C)(CC(O)(F)C(=O)Nc1ccc2c(=O)onc(C)c2c1)c1c(F)cccc1F
InChIInChI=1S/C22H21F3N2O4/c1-4-21(3,18-16(23)6-5-7-17(18)24)11-22(25,30)20(29)26-13-8-9-14-15(10-13)12(2)27-31-19(14)28/h5-10,30H,4,11H2,1-3H3,(H,26,29)
InChIKeyFXVQCEDYSIDRKB-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.13
Rot. Bonds6

About 4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide

4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide (PubChem CID 23518460) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide
PubChem CID23518460
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide
SMILESCCC(C)(CC(O)(F)C(=O)Nc1ccc2c(=O)onc(C)c2c1)c1c(F)cccc1F
InChIInChI=1S/C22H21F3N2O4/c1-4-21(3,18-16(23)6-5-7-17(18)24)11-22(25,30)20(29)26-13-8-9-14-15(10-13)12(2)27-31-19(14)28/h5-10,30H,4,11H2,1-3H3,(H,26,29)
InChIKeyFXVQCEDYSIDRKB-UHFFFAOYSA-N
XLogP4.13
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-4,4-dimethyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(4-methylphenyl)methyl]pentanamide
CID 25099242
2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-(4-methylphenyl)-2-phenylacetamide
CID 71027221
3,3,3-trifluoro-2-[(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10027430
2-[(N,2-dimethylanilino)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 42628935
2-[(2-chlorophenyl)methyl]-2-hydroxy-4-(2-methoxyphenyl)-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 90889727
2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pentanamide
CID 15948518
3,3,3-trifluoro-2-hydroxy-2-(3H-inden-1-ylmethyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 11212571
2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10139942
2-[(5-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10457897
3,3,3-trifluoro-2-hydroxy-2-[[1-(3-hydroxy-2-methoxyphenyl)cyclopropyl]methyl]-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 142913774
3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[[1-(2,3,5-trifluorophenyl)cyclobutyl]methyl]propanamide
CID 10185369
2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
CID 15948410

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide?
The IUPAC name of 4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide (CID 23518460) is 4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide.
What is the SMILES notation for 4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide?
The canonical SMILES for 4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide is CCC(C)(CC(O)(F)C(=O)Nc1ccc2c(=O)onc(C)c2c1)c1c(F)cccc1F.
What is the InChIKey of 4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide?
The InChIKey is FXVQCEDYSIDRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-4-21(3,18-16(23)6-5-7-17(18)24)11-22(25,30)20(29)26-13-8-9-14-15(10-13)12(2)27-31-19(14)28/h5-10,30H,4,11H2,1-3H3,(H,26,29).
What are the key properties of 4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide?
4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide has a molecular weight of 434.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-2-fluoro-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)hexanamide is sourced from PubChem (CID 23518460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).