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

C26H26N4O4S — CID 59604291

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone
SMILESCCNc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C26H26N4O4S/c1-3-27-23-14-20(35(2,32)33)6-7-21(23)26(31)30-10-11-34-25-9-5-17(12-19(25)15-30)18-4-8-22-24(13-18)29-16-28-22/h4-9,12-14,16,27H,3,10-11,15H2,1-2H3,(H,28,29)
InChIKeyWJTTUIKKVNETSE-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.10
Rot. Bonds5

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

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone (PubChem CID 59604291) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone
PubChem CID59604291
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone
SMILESCCNc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C26H26N4O4S/c1-3-27-23-14-20(35(2,32)33)6-7-21(23)26(31)30-10-11-34-25-9-5-17(12-19(25)15-30)18-4-8-22-24(13-18)29-16-28-22/h4-9,12-14,16,27H,3,10-11,15H2,1-2H3,(H,28,29)
InChIKeyWJTTUIKKVNETSE-UHFFFAOYSA-N
XLogP4.10
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(ethylamino)-4-methylsulfonylphenyl]methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone (CID 59604291) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone is CCNc1cc(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-(ethylamino)-4-methylsulfonylphenyl]methanone?
The InChIKey is WJTTUIKKVNETSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-3-27-23-14-20(35(2,32)33)6-7-21(23)26(31)30-10-11-34-25-9-5-17(12-19(25)15-30)18-4-8-22-24(13-18)29-16-28-22/h4-9,12-14,16,27H,3,10-11,15H2,1-2H3,(H,28,29).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone has a molecular weight of 490.59 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(ethylamino)-4-methylsulfonylphenyl]methanone is sourced from PubChem (CID 59604291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).