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

C27H26FN3O5S — CID 46941160

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(=O)(=O)CCO)c1F
InChIInChI=1S/C27H26FN3O5S/c1-2-20-21(5-8-25(26(20)28)37(34,35)12-10-32)27(33)31-9-11-36-24-7-4-17(13-19(24)15-31)18-3-6-22-23(14-18)30-16-29-22/h3-8,13-14,16,32H,2,9-12,15H2,1H3,(H,29,30)
InChIKeyIBDAYZZCIVYQHK-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.73
Rot. Bonds6

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

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone (PubChem CID 46941160) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 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-(2-hydroxyethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone
PubChem CID46941160
Molecular FormulaC27H26FN3O5S
Molecular Weight523.59 g/mol
Exact Mass523.16
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(=O)(=O)CCO)c1F
InChIInChI=1S/C27H26FN3O5S/c1-2-20-21(5-8-25(26(20)28)37(34,35)12-10-32)27(33)31-9-11-36-24-7-4-17(13-19(24)15-31)18-3-6-22-23(14-18)30-16-29-22/h3-8,13-14,16,32H,2,9-12,15H2,1H3,(H,29,30)
InChIKeyIBDAYZZCIVYQHK-UHFFFAOYSA-N
XLogP3.73
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(3-hydroxypropylsulfonyl)phenyl]methanone
CID 59604987
[7-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone
CID 59604736
[7-(2-ethoxy-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604501
1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone
CID 59604800
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-(7-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604841
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(2-fluoro-1-hydroxy-1-phosphanylethyl)-2-methylphenyl]methanone
CID 91593465
[7-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methanone
CID 90795053
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(2-hydroxyethyl)phenyl]methanone
CID 59604873
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone
CID 46940881
[7-[2-[(cyclopropylamino)methyl]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604990
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-iodophenyl)methanone
CID 46941240
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-methyl-3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91370578

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-(2-hydroxyethylsulfonyl)phenyl]methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone (CID 46941160) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]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-(2-hydroxyethylsulfonyl)phenyl]methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(=O)(=O)CCO)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-(2-hydroxyethylsulfonyl)phenyl]methanone?
The InChIKey is IBDAYZZCIVYQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-2-20-21(5-8-25(26(20)28)37(34,35)12-10-32)27(33)31-9-11-36-24-7-4-17(13-19(24)15-31)18-3-6-22-23(14-18)30-16-29-22/h3-8,13-14,16,32H,2,9-12,15H2,1H3,(H,29,30).
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-(2-hydroxyethylsulfonyl)phenyl]methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone has a molecular weight of 523.59 g/mol, XLogP of 3.73, 6 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-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 46941160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).