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

C27H31BrN4O3S — CID 98159427

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

(6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 98159427) has the molecular formula C27H31BrN4O3S and a molecular weight of 571.54 g/mol. Its IUPAC name is (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-hexylsulfanyl-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-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 98159427
• Molecular Formula: C27H31BrN4O3S
• Molecular Weight: 571.54 g/mol
• Exact Mass: 570.13
• IUPAC Name: (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: C=CCOc1c(Br)cc([C@@H]2Nc3ccccc3-c3nnc(SCCCCCC)nc3O2)cc1OCC
• InChI: InChI=1S/C27H31BrN4O3S/c1-4-7-8-11-15-36-27-30-26-23(31-32-27)19-12-9-10-13-21(19)29-25(35-26)18-16-20(28)24(34-14-5-2)22(17-18)33-6-3/h5,9-10,12-13,16-17,25,29H,2,4,6-8,11,14-15H2,1,3H3/t25-/m1/s1
• InChIKey: TWKQTZQFJPSXQS-RUZDIDTESA-N
• XLogP: 7.44
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.54
LogP ≤ 5	7.44
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-hexylsulfanyl-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-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 98159427) is (6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-hexylsulfanyl-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-hexylsulfanyl-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-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCOc1c(Br)cc([C@@H]2Nc3ccccc3-c3nnc(SCCCCCC)nc3O2)cc1OCC.

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

The InChIKey is TWKQTZQFJPSXQS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31BrN4O3S/c1-4-7-8-11-15-36-27-30-26-23(31-32-27)19-12-9-10-13-21(19)29-25(35-26)18-16-20(28)24(34-14-5-2)22(17-18)33-6-3/h5,9-10,12-13,16-17,25,29H,2,4,6-8,11,14-15H2,1,3H3/t25-/m1/s1.

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

(6R)-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 571.54 g/mol, XLogP of 7.44, 12 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-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 98159427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).