7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C23H18F2N2O2S — CID 26321870

About 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 26321870) has the molecular formula C23H18F2N2O2S and a molecular weight of 424.47 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

• Compound Name: 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• PubChem CID: 26321870
• Molecular Formula: C23H18F2N2O2S
• Molecular Weight: 424.47 g/mol
• Exact Mass: 424.11
• IUPAC Name: 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• SMILES: Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(F)cc1F)C2
• InChI: InChI=1S/C23H18F2N2O2S/c24-17-6-5-14(18(25)11-17)12-27-7-8-29-22-16(13-27)9-15(10-20(22)28)23-26-19-3-1-2-4-21(19)30-23/h1-6,9-11,28H,7-8,12-13H2
• InChIKey: LYBUPQBBTRXKTA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.47
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 26321870) is 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(F)cc1F)C2.

What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

The InChIKey is LYBUPQBBTRXKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2S/c24-17-6-5-14(18(25)11-17)12-27-7-8-29-22-16(13-27)9-15(10-20(22)28)23-26-19-3-1-2-4-21(19)30-23/h1-6,9-11,28H,7-8,12-13H2.

What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?

7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 424.47 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 26321870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).