N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide

C21H23F2N3O3 — CID 55918861

IUPACN-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide
SMILESCC(C)(C)C(=O)N1CCOc2ccc(NCC(=O)Nc3ccc(F)c(F)c3)cc21
InChIInChI=1S/C21H23F2N3O3/c1-21(2,3)20(28)26-8-9-29-18-7-5-13(11-17(18)26)24-12-19(27)25-14-4-6-15(22)16(23)10-14/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,25,27)
InChIKeyWUTLOTBWGWWMRW-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.79
Rot. Bonds4

About N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide

N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide (PubChem CID 55918861) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide
PubChem CID55918861
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC NameN-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide
SMILESCC(C)(C)C(=O)N1CCOc2ccc(NCC(=O)Nc3ccc(F)c(F)c3)cc21
InChIInChI=1S/C21H23F2N3O3/c1-21(2,3)20(28)26-8-9-29-18-7-5-13(11-17(18)26)24-12-19(27)25-14-4-6-15(22)16(23)10-14/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,25,27)
InChIKeyWUTLOTBWGWWMRW-UHFFFAOYSA-N
XLogP3.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetyl]imidazolidin-2-one
CID 55917833
2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55918860
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(2-methoxyphenyl)butanamide
CID 86887813
2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55919117
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide
CID 119299910
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49162446
1-[6-(2-aminoethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
CID 82302818
3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide
CID 86950120
1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
CID 86816159
2-(4-chloroanilino)-N-(3,4-difluorophenyl)acetamide
CID 9098972
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,4-trifluoroanilino)acetamide
CID 30717019
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea
CID 110747559

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide (CID 55918861) is N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide is CC(C)(C)C(=O)N1CCOc2ccc(NCC(=O)Nc3ccc(F)c(F)c3)cc21.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide?
The InChIKey is WUTLOTBWGWWMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-21(2,3)20(28)26-8-9-29-18-7-5-13(11-17(18)26)24-12-19(27)25-14-4-6-15(22)16(23)10-14/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,25,27).
What are the key properties of N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide?
N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide has a molecular weight of 403.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide is sourced from PubChem (CID 55918861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).