[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone

C27H27N3O4S — CID 59605098

IUPAC[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone
SMILESCCCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C27H27N3O4S/c1-3-4-20-14-22(35(2,32)33)7-8-23(20)27(31)30-11-12-34-26-10-6-18(13-21(26)16-30)19-5-9-24-25(15-19)29-17-28-24/h5-10,13-15,17H,3-4,11-12,16H2,1-2H3,(H,28,29)
InChIKeyAAVDYCALQCJXLM-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.62
Rot. Bonds5

About [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone (PubChem CID 59605098) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone.

Molecular Properties

Compound Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone
PubChem CID59605098
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone
SMILESCCCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1
InChIInChI=1S/C27H27N3O4S/c1-3-4-20-14-22(35(2,32)33)7-8-23(20)27(31)30-11-12-34-26-10-6-18(13-21(26)16-30)19-5-9-24-25(15-19)29-17-28-24/h5-10,13-15,17H,3-4,11-12,16H2,1-2H3,(H,28,29)
InChIKeyAAVDYCALQCJXLM-UHFFFAOYSA-N
XLogP4.62
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.62
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 [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone?
The IUPAC name of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone (CID 59605098) is [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone.
What is the SMILES notation for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone?
The canonical SMILES for [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone is CCCc1cc(S(C)(=O)=O)ccc1C(=O)N1CCOc2ccc(-c3ccc4nc[nH]c4c3)cc2C1.
What is the InChIKey of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone?
The InChIKey is AAVDYCALQCJXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-3-4-20-14-22(35(2,32)33)7-8-23(20)27(31)30-11-12-34-26-10-6-18(13-21(26)16-30)19-5-9-24-25(15-19)29-17-28-24/h5-10,13-15,17H,3-4,11-12,16H2,1-2H3,(H,28,29).
What are the key properties of [7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone?
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonyl-2-propylphenyl)methanone has a molecular weight of 489.60 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(4-methylsulfonyl-2-propylphenyl)methanone is sourced from PubChem (CID 59605098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).