7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C26H24N4O2S — CID 42423375

About 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42423375) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

• Compound Name: 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• PubChem CID: 42423375
• Molecular Formula: C26H24N4O2S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.16
• IUPAC Name: 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• SMILES: Cn1cnnc1Sc1ccc(CN2CCOc3ccc(C4=Cc5ccccc5C4)cc3C2)o1
• InChI: InChI=1S/C26H24N4O2S/c1-29-17-27-28-26(29)33-25-9-7-23(32-25)16-30-10-11-31-24-8-6-20(14-22(24)15-30)21-12-18-4-2-3-5-19(18)13-21/h2-9,12,14,17H,10-11,13,15-16H2,1H3
• InChIKey: RBSRNEYABXOWLA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 56.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?

The IUPAC name of 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42423375) is 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

What is the SMILES notation for 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?

The canonical SMILES for 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cn1cnnc1Sc1ccc(CN2CCOc3ccc(C4=Cc5ccccc5C4)cc3C2)o1.

What is the InChIKey of 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?

The InChIKey is RBSRNEYABXOWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-29-17-27-28-26(29)33-25-9-7-23(32-25)16-30-10-11-31-24-8-6-20(14-22(24)15-30)21-12-18-4-2-3-5-19(18)13-21/h2-9,12,14,17H,10-11,13,15-16H2,1H3.

What are the key properties of 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?

7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 456.57 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1H-inden-2-yl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42423375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).