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

C26H25N3O4S — CID 59604403

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone
SMILESCCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C26H25N3O4S/c1-3-17-13-21(34(2,31)32)6-7-22(17)26(30)29-10-11-33-25-9-5-18(12-20(25)15-29)19-4-8-23-24(14-19)28-16-27-23/h4-9,12-14,16H,3,10-11,15H2,1-2H3,(H,27,28)
InChIKeyYRXIFXIMOKWTMR-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.23
Rot. Bonds4

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

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone (PubChem CID 59604403) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone
PubChem CID59604403
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone
SMILESCCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C26H25N3O4S/c1-3-17-13-21(34(2,31)32)6-7-22(17)26(30)29-10-11-33-25-9-5-18(12-20(25)15-29)19-4-8-23-24(14-19)28-16-27-23/h4-9,12-14,16H,3,10-11,15H2,1-2H3,(H,27,28)
InChIKeyYRXIFXIMOKWTMR-UHFFFAOYSA-N
XLogP4.23
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone (CID 59604403) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone is CCc1cc(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-ethyl-4-methylsulfonylphenyl)methanone?
The InChIKey is YRXIFXIMOKWTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-3-17-13-21(34(2,31)32)6-7-22(17)26(30)29-10-11-33-25-9-5-18(12-20(25)15-29)19-4-8-23-24(14-19)28-16-27-23/h4-9,12-14,16H,3,10-11,15H2,1-2H3,(H,27,28).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone has a molecular weight of 475.57 g/mol, XLogP of 4.23, 4 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-ethyl-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).