2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide

C22H24FN3O5S — CID 20903377

IUPAC2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)Nc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O5S/c23-16-5-7-17(8-6-16)24-21(27)14-26-19-13-18(9-10-20(19)31-15-22(26)28)32(29,30)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14-15H2,(H,24,27)
InChIKeyBAUQHNDGPUZKPQ-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.75
Rot. Bonds5

About 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide

2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 20903377) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID20903377
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)Nc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O5S/c23-16-5-7-17(8-6-16)24-21(27)14-26-19-13-18(9-10-20(19)31-15-22(26)28)32(29,30)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14-15H2,(H,24,27)
InChIKeyBAUQHNDGPUZKPQ-UHFFFAOYSA-N
XLogP2.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(2,4-difluorophenyl)acetamide
CID 20903372
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20900883
2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 20861558
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide
CID 53122528
2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide
CID 93059846
N-[(4-methylphenyl)methyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 20903001
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 20903392
N-(4-fluorophenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903157
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471531
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 98471530
N-cyclopentyl-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903045
2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20861542

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide (CID 20903377) is 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)Nc1ccc(F)cc1.
What is the InChIKey of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is BAUQHNDGPUZKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c23-16-5-7-17(8-6-16)24-21(27)14-26-19-13-18(9-10-20(19)31-15-22(26)28)32(29,30)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14-15H2,(H,24,27).
What are the key properties of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 461.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 20903377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).