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

C27H36N4OS — CID 41140516

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

(6S)-6-[(2R,3S,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 41140516) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is (6S)-6-[(2R,3S,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-6-[(2R,3S,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 41140516
• Molecular Formula: C27H36N4OS
• Molecular Weight: 464.68 g/mol
• Exact Mass: 464.26
• IUPAC Name: (6S)-6-[(2R,3S,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCSc1nnc2c(n1)O[C@@H]([C@@H]1C[C@@H]3C(=CCCC3(C)C)C[C@@H]1C)Nc1ccccc1-2
• InChI: InChI=1S/C27H36N4OS/c1-5-6-14-33-26-29-25-23(30-31-26)19-11-7-8-12-22(19)28-24(32-25)20-16-21-18(15-17(20)2)10-9-13-27(21,3)4/h7-8,10-12,17,20-21,24,28H,5-6,9,13-16H2,1-4H3/t17-,20+,21+,24-/m0/s1
• InChIKey: FPKKCOFAXQYIMC-VDEVERMRSA-N
• XLogP: 6.97
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.68
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-6-[(2R,3S,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 41140516) is (6S)-6-[(2R,3S,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

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

The canonical SMILES for (6S)-6-[(2R,3S,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@@H]([C@@H]1C[C@@H]3C(=CCCC3(C)C)C[C@@H]1C)Nc1ccccc1-2.

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

The InChIKey is FPKKCOFAXQYIMC-VDEVERMRSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-5-6-14-33-26-29-25-23(30-31-26)19-11-7-8-12-22(19)28-24(32-25)20-16-21-18(15-17(20)2)10-9-13-27(21,3)4/h7-8,10-12,17,20-21,24,28H,5-6,9,13-16H2,1-4H3/t17-,20+,21+,24-/m0/s1.

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

(6S)-6-[(2R,3S,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 464.68 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(2R,3S,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 41140516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).