7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C16H21N3O5S — CID 110817097

IUPAC7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CCO3)CC1
InChIInChI=1S/C16H21N3O5S/c1-12(20)18-6-8-19(9-7-18)25(22,23)13-3-4-15-14(11-13)17(2)16(21)5-10-24-15/h3-4,11H,5-10H2,1-2H3
InChIKeyGWCKBGYKEMEZED-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.28
Rot. Bonds2

About 7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 110817097) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID110817097
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CCO3)CC1
InChIInChI=1S/C16H21N3O5S/c1-12(20)18-6-8-19(9-7-18)25(22,23)13-3-4-15-14(11-13)17(2)16(21)5-10-24-15/h3-4,11H,5-10H2,1-2H3
InChIKeyGWCKBGYKEMEZED-UHFFFAOYSA-N
XLogP0.28
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 110817095
N,N-diethyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
CID 110759162
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143
N-cyclopentyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
CID 110759146
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
tert-butyl 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine-1-carboxylate
CID 51301240
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292
4-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 110778415
1-[4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazin-1-yl]ethanone
CID 110758890
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82232417

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 110817097) is 7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CCO3)CC1.
What is the InChIKey of 7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is GWCKBGYKEMEZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-12(20)18-6-8-19(9-7-18)25(22,23)13-3-4-15-14(11-13)17(2)16(21)5-10-24-15/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 367.43 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 110817097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).