(6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C23H22Br2N4O3S — CID 6406159

About (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6406159) has the molecular formula C23H22Br2N4O3S and a molecular weight of 594.33 g/mol. Its IUPAC name is (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6406159
• Molecular Formula: C23H22Br2N4O3S
• Molecular Weight: 594.33 g/mol
• Exact Mass: 591.98
• IUPAC Name: (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: C=CCOc1c(Br)cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SCC)nc3O2)cc1OCC
• InChI: InChI=1S/C23H22Br2N4O3S/c1-4-9-31-20-16(25)10-13(11-18(20)30-5-2)21-26-17-8-7-14(24)12-15(17)19-22(32-21)27-23(29-28-19)33-6-3/h4,7-8,10-12,21,26H,1,5-6,9H2,2-3H3/t21-/m0/s1
• InChIKey: DYMAIGPRWUVFAR-NRFANRHFSA-N
• XLogP: 6.64
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.33
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6406159) is (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCOc1c(Br)cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SCC)nc3O2)cc1OCC.

What is the InChIKey of (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is DYMAIGPRWUVFAR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22Br2N4O3S/c1-4-9-31-20-16(25)10-13(11-18(20)30-5-2)21-26-17-8-7-14(24)12-15(17)19-22(32-21)27-23(29-28-19)33-6-3/h4,7-8,10-12,21,26H,1,5-6,9H2,2-3H3/t21-/m0/s1.

What are the key properties of (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 594.33 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6406159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).