4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one

C16H21N3O5S — CID 110809924

IUPAC4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CCCN(S(C)(=O)=O)CC3)cc21
InChIInChI=1S/C16H21N3O5S/c1-17-13-10-12(4-5-14(13)24-11-15(17)20)16(21)18-6-3-7-19(9-8-18)25(2,22)23/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyIWELIDAZQCGGGF-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.15
Rot. Bonds2

About 4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one

4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 110809924) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one
PubChem CID110809924
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CCCN(S(C)(=O)=O)CC3)cc21
InChIInChI=1S/C16H21N3O5S/c1-17-13-10-12(4-5-14(13)24-11-15(17)20)16(21)18-6-3-7-19(9-8-18)25(2,22)23/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyIWELIDAZQCGGGF-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
CID 110806908
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110809923
1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 110809890
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143
1-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-3H-indol-2-one
CID 110804490
3-methyl-9-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 118784014
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 121495598
7-(4-butanoyl-1,4-diazepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110806052
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one (CID 110809924) is 4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)N3CCCN(S(C)(=O)=O)CC3)cc21.
What is the InChIKey of 4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is IWELIDAZQCGGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-17-13-10-12(4-5-14(13)24-11-15(17)20)16(21)18-6-3-7-19(9-8-18)25(2,22)23/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one?
4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 367.43 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 110809924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).