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

C25H21BrFN3O4S — CID 46940795

IUPAC(2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(C)(=O)=O)c(F)c3Br)CCO4)cc2[nH]1
InChIInChI=1S/C25H21BrFN3O4S/c1-14-28-19-6-3-16(12-20(19)29-14)15-4-7-21-17(11-15)13-30(9-10-34-21)25(31)18-5-8-22(35(2,32)33)24(27)23(18)26/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)
InChIKeyWYUBDCLHVFWYGJ-UHFFFAOYSA-N
MW558.43 g/mol
LogP4.88
Rot. Bonds3

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

(2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46940795) has the molecular formula C25H21BrFN3O4S and a molecular weight of 558.43 g/mol. Its IUPAC name is (2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46940795
Molecular FormulaC25H21BrFN3O4S
Molecular Weight558.43 g/mol
Exact Mass557.04
IUPAC Name(2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(C)(=O)=O)c(F)c3Br)CCO4)cc2[nH]1
InChIInChI=1S/C25H21BrFN3O4S/c1-14-28-19-6-3-16(12-20(19)29-14)15-4-7-21-17(11-15)13-30(9-10-34-21)25(31)18-5-8-22(35(2,32)33)24(27)23(18)26/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)
InChIKeyWYUBDCLHVFWYGJ-UHFFFAOYSA-N
XLogP4.88
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-[9-fluoro-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940349
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
[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
(2,4-dichloro-5-fluorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68775046
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
[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
(5-bromo-2-ethyl-4-methyl-2,3-dihydropyridin-6-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91512143
[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
3-methyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89005073
[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604806

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (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) is (2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3ccc4c(c3)CN(C(=O)c3ccc(S(C)(=O)=O)c(F)c3Br)CCO4)cc2[nH]1.
What is the InChIKey of (2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is WYUBDCLHVFWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN3O4S/c1-14-28-19-6-3-16(12-20(19)29-14)15-4-7-21-17(11-15)13-30(9-10-34-21)25(31)18-5-8-22(35(2,32)33)24(27)23(18)26/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29).
What are the key properties of (2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 558.43 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46940795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).