(6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C26H29BrN4O3S — CID 7027287

About (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 7027287) has the molecular formula C26H29BrN4O3S and a molecular weight of 557.51 g/mol. Its IUPAC name is (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 7027287
• Molecular Formula: C26H29BrN4O3S
• Molecular Weight: 557.51 g/mol
• Exact Mass: 556.11
• IUPAC Name: (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: C=CCOc1c(Br)cc([C@@H]2Nc3ccccc3-c3nnc(SCCCCC)nc3O2)cc1OCC
• InChI: InChI=1S/C26H29BrN4O3S/c1-4-7-10-14-35-26-29-25-22(30-31-26)18-11-8-9-12-20(18)28-24(34-25)17-15-19(27)23(33-13-5-2)21(16-17)32-6-3/h5,8-9,11-12,15-16,24,28H,2,4,6-7,10,13-14H2,1,3H3/t24-/m1/s1
• InChIKey: YWSFGFHYBJTRDE-XMMPIXPASA-N
• XLogP: 7.05
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 7027287) is (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCOc1c(Br)cc([C@@H]2Nc3ccccc3-c3nnc(SCCCCC)nc3O2)cc1OCC.

What is the InChIKey of (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is YWSFGFHYBJTRDE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29BrN4O3S/c1-4-7-10-14-35-26-29-25-22(30-31-26)18-11-8-9-12-20(18)28-24(34-25)17-15-19(27)23(33-13-5-2)21(16-17)32-6-3/h5,8-9,11-12,15-16,24,28H,2,4,6-7,10,13-14H2,1,3H3/t24-/m1/s1.

What are the key properties of (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 557.51 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 7027287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).