(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C28H27F2N3O4S — CID 46940089

IUPAC(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3c(F)cc(-c4ccc5nc(C)[nH]c5c4)cc3C2)ccc(S(=O)(=O)CC)c1F
InChIInChI=1S/C28H27F2N3O4S/c1-4-20-21(7-9-25(26(20)30)38(35,36)5-2)28(34)33-10-11-37-27-19(15-33)12-18(13-22(27)29)17-6-8-23-24(14-17)32-16(3)31-23/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,31,32)
InChIKeyZMQBAQLCOYUZDD-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.21
Rot. Bonds5

About (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46940089) has the molecular formula C28H27F2N3O4S and a molecular weight of 539.60 g/mol. Its IUPAC name is (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46940089
Molecular FormulaC28H27F2N3O4S
Molecular Weight539.60 g/mol
Exact Mass539.17
IUPAC Name(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3c(F)cc(-c4ccc5nc(C)[nH]c5c4)cc3C2)ccc(S(=O)(=O)CC)c1F
InChIInChI=1S/C28H27F2N3O4S/c1-4-20-21(7-9-25(26(20)30)38(35,36)5-2)28(34)33-10-11-37-27-19(15-33)12-18(13-22(27)29)17-6-8-23-24(14-17)32-16(3)31-23/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,31,32)
InChIKeyZMQBAQLCOYUZDD-UHFFFAOYSA-N
XLogP5.21
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 46940004
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-(ethylamino)-4-methylsulfonylphenyl]methanone
CID 59604291
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-bromo-4-methylsulfonylphenyl)methanone
CID 59604376
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-4-methylsulfonylphenyl)methanone
CID 59604403
4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-methylbenzenesulfonamide
CID 59604432
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-4-methylsulfonylphenyl)methanone
CID 59604527
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone
CID 59604532
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
CID 59604618
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 59604689
4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzenesulfonamide
CID 59604770
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604871
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
CID 59604897

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46940089) is (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3c(F)cc(-c4ccc5nc(C)[nH]c5c4)cc3C2)ccc(S(=O)(=O)CC)c1F.
What is the InChIKey of (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is ZMQBAQLCOYUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4S/c1-4-20-21(7-9-25(26(20)30)38(35,36)5-2)28(34)33-10-11-37-27-19(15-33)12-18(13-22(27)29)17-6-8-23-24(14-17)32-16(3)31-23/h6-9,12-14H,4-5,10-11,15H2,1-3H3,(H,31,32).
What are the key properties of (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 539.60 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-ethylsulfonyl-3-fluorophenyl)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46940089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).