3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C30H34N4OS — CID 11839779

About 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 11839779) has the molecular formula C30H34N4OS and a molecular weight of 498.70 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 11839779
• Molecular Formula: C30H34N4OS
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.25
• IUPAC Name: 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CC1CC2=CCCC(C)(C)C2CC1C1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1
• InChI: InChI=1S/C30H34N4OS/c1-19-16-21-12-9-15-30(2,3)24(21)17-23(19)27-31-25-14-8-7-13-22(25)26-28(35-27)32-29(34-33-26)36-18-20-10-5-4-6-11-20/h4-8,10-14,19,23-24,27,31H,9,15-18H2,1-3H3
• InChIKey: MGRDNSMSSKCMOK-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 11839779) is 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CC1CC2=CCCC(C)(C)C2CC1C1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1.

What is the InChIKey of 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is MGRDNSMSSKCMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4OS/c1-19-16-21-12-9-15-30(2,3)24(21)17-23(19)27-31-25-14-8-7-13-22(25)26-28(35-27)32-29(34-33-26)36-18-20-10-5-4-6-11-20/h4-8,10-14,19,23-24,27,31H,9,15-18H2,1-3H3.

What are the key properties of 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 498.70 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylsulfanyl-6-(3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 11839779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).