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

C36H38FN3O4S — CID 59604769

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

[7-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone (PubChem CID 59604769) has the molecular formula C36H38FN3O4S and a molecular weight of 627.78 g/mol. Its IUPAC name is [7-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone.

Molecular Properties

• Compound Name: [7-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
• PubChem CID: 59604769
• Molecular Formula: C36H38FN3O4S
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.26
• IUPAC Name: [7-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone
• SMILES: CCc1c(C(=O)N2CCOc3ccc(-c4ccc(N5CCN(Cc6ccccc6)CC5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F
• InChI: InChI=1S/C36H38FN3O4S/c1-3-31-32(14-16-34(35(31)37)45(2,42)43)36(41)40-21-22-44-33-15-11-28(23-29(33)25-40)27-9-12-30(13-10-27)39-19-17-38(18-20-39)24-26-7-5-4-6-8-26/h4-16,23H,3,17-22,24-25H2,1-2H3
• InChIKey: JIRZGAZOMKRBSY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [7-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone (CID 59604769) is [7-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone.

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

The canonical SMILES for [7-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(N5CCN(Cc6ccccc6)CC5)cc4)cc3C2)ccc(S(C)(=O)=O)c1F.

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

The InChIKey is JIRZGAZOMKRBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O4S/c1-3-31-32(14-16-34(35(31)37)45(2,42)43)36(41)40-21-22-44-33-15-11-28(23-29(33)25-40)27-9-12-30(13-10-27)39-19-17-38(18-20-39)24-26-7-5-4-6-8-26/h4-16,23H,3,17-22,24-25H2,1-2H3.

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

[7-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone has a molecular weight of 627.78 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-ethyl-3-fluoro-4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59604769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).