2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide

C21H19F3N2O4 — CID 84563120

IUPAC2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C(C)O2
InChIInChI=1S/C21H19F3N2O4/c1-3-4-16(27)12-5-8-17-15(9-12)26(21(29)11(2)30-17)10-18(28)25-14-7-6-13(22)19(23)20(14)24/h5-9,11H,3-4,10H2,1-2H3,(H,25,28)
InChIKeyMLMKCJXQXPUCMI-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.84
Rot. Bonds6

About 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 84563120) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID84563120
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C(C)O2
InChIInChI=1S/C21H19F3N2O4/c1-3-4-16(27)12-5-8-17-15(9-12)26(21(29)11(2)30-17)10-18(28)25-14-7-6-13(22)19(23)20(14)24/h5-9,11H,3-4,10H2,1-2H3,(H,25,28)
InChIKeyMLMKCJXQXPUCMI-UHFFFAOYSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 84562509
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,5-dichlorophenyl)acetamide
CID 84563038
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-chlorophenyl)acetamide
CID 84563095
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 84563116
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 84562499
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 84563052
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 84563133
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 84563089
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 84566444
2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 84566414

Frequently Asked Questions

What is the IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide (CID 84563120) is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide is CCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C(C)O2.
What is the InChIKey of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is MLMKCJXQXPUCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-3-4-16(27)12-5-8-17-15(9-12)26(21(29)11(2)30-17)10-18(28)25-14-7-6-13(22)19(23)20(14)24/h5-9,11H,3-4,10H2,1-2H3,(H,25,28).
What are the key properties of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide?
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 420.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 84563120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).