[7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone

C28H26N2O5S — CID 42500487

About [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone

[7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone (PubChem CID 42500487) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 42500487
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone
• SMILES: COc1cccc(C(=O)N2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)c1
• InChI: InChI=1S/C28H26N2O5S/c1-32-21-6-4-5-18(14-21)28(31)30-10-12-34-26-20(16-30)13-19(15-24(26)35-22-9-11-33-17-22)27-29-23-7-2-3-8-25(23)36-27/h2-8,13-15,22H,9-12,16-17H2,1H3/t22-/m1/s1
• InChIKey: XUTAHYQVLIAHDB-JOCHJYFZSA-N
• XLogP: 5.17
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone?

The IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone (CID 42500487) is [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone.

What is the SMILES notation for [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone?

The canonical SMILES for [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)c1.

What is the InChIKey of [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone?

The InChIKey is XUTAHYQVLIAHDB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-32-21-6-4-5-18(14-21)28(31)30-10-12-34-26-20(16-30)13-19(15-24(26)35-22-9-11-33-17-22)27-29-23-7-2-3-8-25(23)36-27/h2-8,13-15,22H,9-12,16-17H2,1H3/t22-/m1/s1.

What are the key properties of [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone?

[7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone has a molecular weight of 502.59 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(1,3-benzothiazol-2-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 42500487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).