[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone

C25H23N3O4S — CID 59604980

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone
SMILESCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C25H23N3O4S/c1-16-11-20(33(2,30)31)5-6-21(16)25(29)28-9-10-32-24-8-4-17(12-19(24)14-28)18-3-7-22-23(13-18)27-15-26-22/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,26,27)
InChIKeyWWDISNGETCKXKD-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.98
Rot. Bonds3

About [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone (PubChem CID 59604980) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone
PubChem CID59604980
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone
SMILESCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C25H23N3O4S/c1-16-11-20(33(2,30)31)5-6-21(16)25(29)28-9-10-32-24-8-4-17(12-19(24)14-28)18-3-7-22-23(13-18)27-15-26-22/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,26,27)
InChIKeyWWDISNGETCKXKD-UHFFFAOYSA-N
XLogP3.98
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone (CID 59604980) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone is Cc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1.
What is the InChIKey of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone?
The InChIKey is WWDISNGETCKXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-16-11-20(33(2,30)31)5-6-21(16)25(29)28-9-10-32-24-8-4-17(12-19(24)14-28)18-3-7-22-23(13-18)27-15-26-22/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,26,27).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone has a molecular weight of 461.54 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).