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

C22H24FN3O4 — CID 3223034

IUPAC4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)C(C)(C)O2
InChIInChI=1S/C22H24FN3O4/c1-13(2)24-20(28)14-9-10-18-17(11-14)26(21(29)22(3,4)30-18)12-19(27)25-16-8-6-5-7-15(16)23/h5-11,13H,12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyYLXSIEAZIJGUIY-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.11
Rot. Bonds5

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

4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 3223034) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID3223034
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)C(C)(C)O2
InChIInChI=1S/C22H24FN3O4/c1-13(2)24-20(28)14-9-10-18-17(11-14)26(21(29)22(3,4)30-18)12-19(27)25-16-8-6-5-7-15(16)23/h5-11,13H,12H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyYLXSIEAZIJGUIY-UHFFFAOYSA-N
XLogP3.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 3223034) is 4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is CC(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccccc1F)C(=O)C(C)(C)O2.
What is the InChIKey of 4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is YLXSIEAZIJGUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-13(2)24-20(28)14-9-10-18-17(11-14)26(21(29)22(3,4)30-18)12-19(27)25-16-8-6-5-7-15(16)23/h5-11,13H,12H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of 4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3223034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).