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

C26H24FN3O4S — CID 59604618

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C26H24FN3O4S/c1-3-19-20(6-9-24(25(19)27)35(2,32)33)26(31)30-10-11-34-23-8-5-16(12-18(23)14-30)17-4-7-21-22(13-17)29-15-28-21/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,28,29)
InChIKeyOWWLZJWIUYRUGC-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.37
Rot. Bonds4

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

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone (PubChem CID 59604618) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
PubChem CID59604618
Molecular FormulaC26H24FN3O4S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C26H24FN3O4S/c1-3-19-20(6-9-24(25(19)27)35(2,32)33)26(31)30-10-11-34-23-8-5-16(12-18(23)14-30)17-4-7-21-22(13-17)29-15-28-21/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,28,29)
InChIKeyOWWLZJWIUYRUGC-UHFFFAOYSA-N
XLogP4.37
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.37
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-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone (CID 59604618) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-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-3-fluoro-4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
The InChIKey is OWWLZJWIUYRUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-3-19-20(6-9-24(25(19)27)35(2,32)33)26(31)30-10-11-34-23-8-5-16(12-18(23)14-30)17-4-7-21-22(13-17)29-15-28-21/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,28,29).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone has a molecular weight of 493.56 g/mol, XLogP of 4.37, 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-3-fluoro-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).