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

C24H21N3O4S — CID 59604897

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C24H21N3O4S/c1-32(29,30)20-6-2-16(3-7-20)24(28)27-10-11-31-23-9-5-17(12-19(23)14-27)18-4-8-21-22(13-18)26-15-25-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,26)
InChIKeyGKLXCDUZJABWPP-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.67
Rot. Bonds3

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

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 59604897) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID59604897
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C24H21N3O4S/c1-32(29,30)20-6-2-16(3-7-20)24(28)27-10-11-31-23-9-5-17(12-19(23)14-27)18-4-8-21-22(13-18)26-15-25-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,26)
InChIKeyGKLXCDUZJABWPP-UHFFFAOYSA-N
XLogP3.67
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.67
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]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone (CID 59604897) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1.
What is the InChIKey of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is GKLXCDUZJABWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-32(29,30)20-6-2-16(3-7-20)24(28)27-10-11-31-23-9-5-17(12-19(23)14-27)18-4-8-21-22(13-18)26-15-25-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,25,26).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 447.52 g/mol, XLogP of 3.67, 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]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).