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

C25H23N3O4S — CID 59605041

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonylphenyl)methanone
SMILESCCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C25H23N3O4S/c1-2-33(30,31)21-7-3-17(4-8-21)25(29)28-11-12-32-24-10-6-18(13-20(24)15-28)19-5-9-22-23(14-19)27-16-26-22/h3-10,13-14,16H,2,11-12,15H2,1H3,(H,26,27)
InChIKeyPTMBZMCLDGMBFT-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.06
Rot. Bonds4

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

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonylphenyl)methanone (PubChem CID 59605041) 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]-(4-ethylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonylphenyl)methanone
PubChem CID59605041
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]-(4-ethylsulfonylphenyl)methanone
SMILESCCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C25H23N3O4S/c1-2-33(30,31)21-7-3-17(4-8-21)25(29)28-11-12-32-24-10-6-18(13-20(24)15-28)19-5-9-22-23(14-19)27-16-26-22/h3-10,13-14,16H,2,11-12,15H2,1H3,(H,26,27)
InChIKeyPTMBZMCLDGMBFT-UHFFFAOYSA-N
XLogP4.06
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.06
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-ethylsulfonylphenyl)methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonylphenyl)methanone (CID 59605041) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonylphenyl)methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonylphenyl)methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonylphenyl)methanone is CCS(=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-ethylsulfonylphenyl)methanone?
The InChIKey is PTMBZMCLDGMBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-2-33(30,31)21-7-3-17(4-8-21)25(29)28-11-12-32-24-10-6-18(13-20(24)15-28)19-5-9-22-23(14-19)27-16-26-22/h3-10,13-14,16H,2,11-12,15H2,1H3,(H,26,27).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonylphenyl)methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-ethylsulfonylphenyl)methanone has a molecular weight of 461.54 g/mol, XLogP of 4.06, 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]-(4-ethylsulfonylphenyl)methanone is sourced from PubChem (CID 59605041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).