N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

C27H26FN3O4 — CID 3222932

IUPACN-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)cc1)C(=O)C(C)(C)O2
InChIInChI=1S/C27H26FN3O4/c1-16-6-5-7-17(2)24(16)30-25(33)18-8-13-22-21(14-18)31(26(34)27(3,4)35-22)15-23(32)29-20-11-9-19(28)10-12-20/h5-14H,15H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyLKUNVOCHMMPHNY-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.84
Rot. Bonds5

About N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222932) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222932
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC NameN-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)cc1)C(=O)C(C)(C)O2
InChIInChI=1S/C27H26FN3O4/c1-16-6-5-7-17(2)24(16)30-25(33)18-8-13-22-21(14-18)31(26(34)27(3,4)35-22)15-23(32)29-20-11-9-19(28)10-12-20/h5-14H,15H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyLKUNVOCHMMPHNY-UHFFFAOYSA-N
XLogP4.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222932) is N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is Cc1cccc(C)c1NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)cc1)C(=O)C(C)(C)O2.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is LKUNVOCHMMPHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-16-6-5-7-17(2)24(16)30-25(33)18-8-13-22-21(14-18)31(26(34)27(3,4)35-22)15-23(32)29-20-11-9-19(28)10-12-20/h5-14H,15H2,1-4H3,(H,29,32)(H,30,33).
What are the key properties of N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).