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

C25H21F2N3O4S — CID 59604483

IUPAC[7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C(F)F)[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C25H21F2N3O4S/c1-35(32,33)19-6-2-15(3-7-19)25(31)30-10-11-34-22-9-5-16(12-18(22)14-30)17-4-8-20-21(13-17)29-24(28-20)23(26)27/h2-9,12-13,23H,10-11,14H2,1H3,(H,28,29)
InChIKeyBYHGWMWQTKGGCG-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.61
Rot. Bonds4

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

[7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 59604483) has the molecular formula C25H21F2N3O4S and a molecular weight of 497.52 g/mol. Its IUPAC name is [7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID59604483
Molecular FormulaC25H21F2N3O4S
Molecular Weight497.52 g/mol
Exact Mass497.12
IUPAC Name[7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C(F)F)[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C25H21F2N3O4S/c1-35(32,33)19-6-2-15(3-7-19)25(31)30-10-11-34-22-9-5-16(12-18(22)14-30)17-4-8-20-21(13-17)29-24(28-20)23(26)27/h2-9,12-13,23H,10-11,14H2,1H3,(H,28,29)
InChIKeyBYHGWMWQTKGGCG-UHFFFAOYSA-N
XLogP4.61
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
CID 59604920
(4-methylsulfonylphenyl)-[7-(1H-pyrazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604582
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
(3,4-dichlorophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 68772494
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-naphthalen-2-ylmethanone
CID 68776184
(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604537
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-pentan-3-ylbenzamide
CID 59604461
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-iodophenyl)methanone
CID 46941240
4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-propylbenzamide
CID 59604312
(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-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
(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

Frequently Asked Questions

What is the IUPAC name of [7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone (CID 59604483) is [7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C(F)F)[nH]c5c4)cc3C2)cc1.
What is the InChIKey of [7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is BYHGWMWQTKGGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4S/c1-35(32,33)19-6-2-15(3-7-19)25(31)30-10-11-34-22-9-5-16(12-18(22)14-30)17-4-8-20-21(13-17)29-24(28-20)23(26)27/h2-9,12-13,23H,10-11,14H2,1H3,(H,28,29).
What are the key properties of [7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone?
[7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 497.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).