1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone

C28H26FN3O5S — CID 59604800

IUPAC1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C(C)=O)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H26FN3O5S/c1-4-20-21(7-10-25(26(20)29)38(3,35)36)28(34)32-11-12-37-24-9-6-17(13-19(24)15-32)18-5-8-22-23(14-18)31-27(30-22)16(2)33/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,30,31)
InChIKeyGFNOEQRXTSFRTC-UHFFFAOYSA-N
MW535.60 g/mol
LogP4.57
Rot. Bonds5

About 1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone

1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone (PubChem CID 59604800) has the molecular formula C28H26FN3O5S and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone
PubChem CID59604800
Molecular FormulaC28H26FN3O5S
Molecular Weight535.60 g/mol
Exact Mass535.16
IUPAC Name1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C(C)=O)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H26FN3O5S/c1-4-20-21(7-10-25(26(20)29)38(3,35)36)28(34)32-11-12-37-24-9-6-17(13-19(24)15-32)18-5-8-22-23(14-18)31-27(30-22)16(2)33/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,30,31)
InChIKeyGFNOEQRXTSFRTC-UHFFFAOYSA-N
XLogP4.57
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[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-(2-ethyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)methanone
CID 59604736
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-(7-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604841
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940349
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-methyl-3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91370578
(2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940795
(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[2-(methylaminomethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604916
[7-[2-[2-(dimethylamino)ethylamino]-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604767
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[3-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604910
[7-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604747
1-[4-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]-3-methylurea
CID 59604722

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone?
The IUPAC name of 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) is 1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone.
What is the SMILES notation for 1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone?
The canonical SMILES for 1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C(C)=O)[nH]c5c4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of 1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone?
The InChIKey is GFNOEQRXTSFRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5S/c1-4-20-21(7-10-25(26(20)29)38(3,35)36)28(34)32-11-12-37-24-9-6-17(13-19(24)15-32)18-5-8-22-23(14-18)31-27(30-22)16(2)33/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,30,31).
What are the key properties of 1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone?
1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone has a molecular weight of 535.60 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-ethyl-3-fluoro-4-methylsulfonylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]ethanone is sourced from PubChem (CID 59604800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).