8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

C25H19Br2FN6O2 — CID 53265791

About 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265791) has the molecular formula C25H19Br2FN6O2 and a molecular weight of 614.27 g/mol. Its IUPAC name is 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

• Compound Name: 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
• PubChem CID: 53265791
• Molecular Formula: C25H19Br2FN6O2
• Molecular Weight: 614.27 g/mol
• Exact Mass: 611.99
• IUPAC Name: 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
• SMILES: COc1cc(/C=N/Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C25H19Br2FN6O2/c1-34-20-8-7-16(26)11-17(20)22-24(34)30-25(33-31-22)32-29-12-14-9-18(27)23(21(10-14)35-2)36-13-15-5-3-4-6-19(15)28/h3-12H,13H2,1-2H3,(H,30,32,33)/b29-12+
• InChIKey: FTDXCWRPXOCNQP-XKJRVUDJSA-N
• XLogP: 6.21
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.27
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The IUPAC name of 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265791) is 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.

What is the SMILES notation for 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The canonical SMILES for 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is COc1cc(/C=N/Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The InChIKey is FTDXCWRPXOCNQP-XKJRVUDJSA-N. The full InChI is InChI=1S/C25H19Br2FN6O2/c1-34-20-8-7-16(26)11-17(20)22-24(34)30-25(33-31-22)32-29-12-14-9-18(27)23(21(10-14)35-2)36-13-15-5-3-4-6-19(15)28/h3-12H,13H2,1-2H3,(H,30,32,33)/b29-12+.

What are the key properties of 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?

8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 614.27 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).