6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine

C23H26N4O2S — CID 163753424

About 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine

6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine (PubChem CID 163753424) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine.

Molecular Properties

• Compound Name: 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine
• PubChem CID: 163753424
• Molecular Formula: C23H26N4O2S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.18
• IUPAC Name: 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine
• SMILES: COSC1CC=C(N2CCc3onc(C)c3-c3ccc(-c4cnn(C)c4)cc32)CC1
• InChI: InChI=1S/C23H26N4O2S/c1-15-23-20-9-4-16(17-13-24-26(2)14-17)12-21(20)27(11-10-22(23)29-25-15)18-5-7-19(8-6-18)30-28-3/h4-5,9,12-14,19H,6-8,10-11H2,1-3H3
• InChIKey: LRZNTYCVIWEWSU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 56.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine?

The IUPAC name of 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine (CID 163753424) is 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine.

What is the SMILES notation for 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine?

The canonical SMILES for 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine is COSC1CC=C(N2CCc3onc(C)c3-c3ccc(-c4cnn(C)c4)cc32)CC1.

What is the InChIKey of 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine?

The InChIKey is LRZNTYCVIWEWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-23-20-9-4-16(17-13-24-26(2)14-17)12-21(20)27(11-10-22(23)29-25-15)18-5-7-19(8-6-18)30-28-3/h4-5,9,12-14,19H,6-8,10-11H2,1-3H3.

What are the key properties of 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine?

6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine has a molecular weight of 422.55 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methoxysulfanylcyclohexen-1-yl)-1-methyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepine is sourced from PubChem (CID 163753424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).