2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one

C23H20F3N3O4S — CID 58234904

IUPAC2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)ccc2=O)cc1
InChIInChI=1S/C23H20F3N3O4S/c1-34(32,33)19-6-4-18(5-7-19)29-21(30)9-8-20(27-29)17-3-2-15-10-12-28(13-11-16(15)14-17)22(31)23(24,25)26/h2-9,14H,10-13H2,1H3
InChIKeyXFAPNLJFWSHKJR-UHFFFAOYSA-N
MW491.49 g/mol
LogP2.79
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one

2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one (PubChem CID 58234904) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one
PubChem CID58234904
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Name2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)ccc2=O)cc1
InChIInChI=1S/C23H20F3N3O4S/c1-34(32,33)19-6-4-18(5-7-19)29-21(30)9-8-20(27-29)17-3-2-15-10-12-28(13-11-16(15)14-17)22(31)23(24,25)26/h2-9,14H,10-13H2,1H3
InChIKeyXFAPNLJFWSHKJR-UHFFFAOYSA-N
XLogP2.79
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylsulfonylphenyl)-3-phenylpyrazole-5-carboxylic acid
CID 91871448
ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143691363
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
CID 91871967
1-(4-methylsulfonylphenyl)-6-oxopyridazine-3-carboxylate
CID 86658658
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 118855476
4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid
CID 67103939
1-[7-[(dimethylamino)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86604290
2,2,2-trifluoro-1-[7-[(E)-hydroxyiminomethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 87725352
N-methyl-N-[(1S)-1-phenylethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 168898252
N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 4585249
2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3397959

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one (CID 58234904) is 2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one is CS(=O)(=O)c1ccc(-n2nc(-c3ccc4c(c3)CCN(C(=O)C(F)(F)F)CC4)ccc2=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one?
The InChIKey is XFAPNLJFWSHKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-34(32,33)19-6-4-18(5-7-19)29-21(30)9-8-20(27-29)17-3-2-15-10-12-28(13-11-16(15)14-17)22(31)23(24,25)26/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one?
2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one has a molecular weight of 491.49 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-6-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyridazin-3-one is sourced from PubChem (CID 58234904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).