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

C28H28FN3O5S — CID 59604987

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(3-hydroxypropylsulfonyl)phenyl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(=O)(=O)CCCO)c1F
InChIInChI=1S/C28H28FN3O5S/c1-2-21-22(6-9-26(27(21)29)38(35,36)13-3-11-33)28(34)32-10-12-37-25-8-5-18(14-20(25)16-32)19-4-7-23-24(15-19)31-17-30-23/h4-9,14-15,17,33H,2-3,10-13,16H2,1H3,(H,30,31)
InChIKeyUUHYBFJAGJBQNP-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.12
Rot. Bonds7

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

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(3-hydroxypropylsulfonyl)phenyl]methanone (PubChem CID 59604987) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 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-(3-hydroxypropylsulfonyl)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-(3-hydroxypropylsulfonyl)phenyl]methanone
PubChem CID59604987
Molecular FormulaC28H28FN3O5S
Molecular Weight537.61 g/mol
Exact Mass537.17
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(3-hydroxypropylsulfonyl)phenyl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(=O)(=O)CCCO)c1F
InChIInChI=1S/C28H28FN3O5S/c1-2-21-22(6-9-26(27(21)29)38(35,36)13-3-11-33)28(34)32-10-12-37-25-8-5-18(14-20(25)16-32)19-4-7-23-24(15-19)31-17-30-23/h4-9,14-15,17,33H,2-3,10-13,16H2,1H3,(H,30,31)
InChIKeyUUHYBFJAGJBQNP-UHFFFAOYSA-N
XLogP4.12
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.12
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-(3-hydroxypropylsulfonyl)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-(2-hydroxyethylsulfonyl)phenyl]methanone
CID 46941160
[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-(3-hydroxypropylsulfonyl)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-(3-hydroxypropylsulfonyl)phenyl]methanone (CID 59604987) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(3-hydroxypropylsulfonyl)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-(3-hydroxypropylsulfonyl)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-(3-hydroxypropylsulfonyl)phenyl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)ccc(S(=O)(=O)CCCO)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-(3-hydroxypropylsulfonyl)phenyl]methanone?
The InChIKey is UUHYBFJAGJBQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-2-21-22(6-9-26(27(21)29)38(35,36)13-3-11-33)28(34)32-10-12-37-25-8-5-18(14-20(25)16-32)19-4-7-23-24(15-19)31-17-30-23/h4-9,14-15,17,33H,2-3,10-13,16H2,1H3,(H,30,31).
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-(3-hydroxypropylsulfonyl)phenyl]methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(3-hydroxypropylsulfonyl)phenyl]methanone has a molecular weight of 537.61 g/mol, XLogP of 4.12, 7 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-(3-hydroxypropylsulfonyl)phenyl]methanone is sourced from PubChem (CID 59604987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).