4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide

C23H27FN2O3 — CID 3223102

IUPAC4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(C)(C)O2
InChIInChI=1S/C23H27FN2O3/c1-6-22(2,3)25-20(27)16-9-12-19-18(13-16)26(21(28)23(4,5)29-19)14-15-7-10-17(24)11-8-15/h7-13H,6,14H2,1-5H3,(H,25,27)
InChIKeyPOAVDJXBQVMXLR-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.45
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide

4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3223102) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3223102
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(C)(C)O2
InChIInChI=1S/C23H27FN2O3/c1-6-22(2,3)25-20(27)16-9-12-19-18(13-16)26(21(28)23(4,5)29-19)14-15-7-10-17(24)11-8-15/h7-13H,6,14H2,1-5H3,(H,25,27)
InChIKeyPOAVDJXBQVMXLR-UHFFFAOYSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyanomethyl)-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3223070
4-[2-(tert-butylamino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3223073
N-hydroxy-2,2-dimethyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazine-6-carboxamide
CID 126645915
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3223093
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 1450898
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816147
5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 94743679
4-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]-N-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645661
4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 1450828
N-tert-butyl-4-[2-(2-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222891
N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222932
N-tert-butyl-4-[2-(4-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222890

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3223102) is 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide is CCC(C)(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C(C)(C)O2.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is POAVDJXBQVMXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-6-22(2,3)25-20(27)16-9-12-19-18(13-16)26(21(28)23(4,5)29-19)14-15-7-10-17(24)11-8-15/h7-13H,6,14H2,1-5H3,(H,25,27).
What are the key properties of 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide?
4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3223102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).