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

C24H20BrN3O4S — CID 59604376

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)c(Br)c1
InChIInChI=1S/C24H20BrN3O4S/c1-33(30,31)18-4-5-19(20(25)12-18)24(29)28-8-9-32-23-7-3-15(10-17(23)13-28)16-2-6-21-22(11-16)27-14-26-21/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,27)
InChIKeyODFNGOSZVNOLEP-UHFFFAOYSA-N
MW526.41 g/mol
LogP4.43
Rot. Bonds3

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

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone (PubChem CID 59604376) has the molecular formula C24H20BrN3O4S and a molecular weight of 526.41 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone
PubChem CID59604376
Molecular FormulaC24H20BrN3O4S
Molecular Weight526.41 g/mol
Exact Mass525.04
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)c(Br)c1
InChIInChI=1S/C24H20BrN3O4S/c1-33(30,31)18-4-5-19(20(25)12-18)24(29)28-8-9-32-23-7-3-15(10-17(23)13-28)16-2-6-21-22(11-16)27-14-26-21/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,27)
InChIKeyODFNGOSZVNOLEP-UHFFFAOYSA-N
XLogP4.43
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 54.43
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-bromo-4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone (CID 59604376) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)c(Br)c1.
What is the InChIKey of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone?
The InChIKey is ODFNGOSZVNOLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O4S/c1-33(30,31)18-4-5-19(20(25)12-18)24(29)28-8-9-32-23-7-3-15(10-17(23)13-28)16-2-6-21-22(11-16)27-14-26-21/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,27).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone has a molecular weight of 526.41 g/mol, XLogP of 4.43, 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-bromo-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).