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

C27H24FN3O4S — CID 46940352

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

(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46940352) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 46940352
• Molecular Formula: C27H24FN3O4S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.15
• IUPAC Name: (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: Cc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5ncc[nH]5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
• InChI: InChI=1S/C27H24FN3O4S/c1-17-22(8-10-24(25(17)28)36(2,33)34)27(32)31-13-14-35-23-9-7-20(15-21(23)16-31)18-3-5-19(6-4-18)26-29-11-12-30-26/h3-12,15H,13-14,16H2,1-2H3,(H,29,30)
• InChIKey: JTYFJPOJDHPRNX-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46940352) is (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1c(C(=O)N2CCOc3ccc(-c4ccc(-c5ncc[nH]5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F.

What is the InChIKey of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is JTYFJPOJDHPRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-17-22(8-10-24(25(17)28)36(2,33)34)27(32)31-13-14-35-23-9-7-20(15-21(23)16-31)18-3-5-19(6-4-18)26-29-11-12-30-26/h3-12,15H,13-14,16H2,1-2H3,(H,29,30).

What are the key properties of (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

(3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 505.57 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-methyl-4-methylsulfonylphenyl)-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46940352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).