(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

C23H22BrFN4O2 — CID 55539694

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (PubChem CID 55539694) has the molecular formula C23H22BrFN4O2 and a molecular weight of 485.36 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
• PubChem CID: 55539694
• Molecular Formula: C23H22BrFN4O2
• Molecular Weight: 485.36 g/mol
• Exact Mass: 484.09
• IUPAC Name: (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
• SMILES: COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
• InChI: InChI=1S/C23H22BrFN4O2/c1-31-20-10-8-17(24)13-15(20)7-11-22(30)26-19-14-16(6-9-18(19)25)23-28-27-21-5-3-2-4-12-29(21)23/h6-11,13-14H,2-5,12H2,1H3,(H,26,30)/b11-7+
• InChIKey: RJHVTFILJUSDNY-YRNVUSSQSA-N
• XLogP: 5.23
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.36
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide (CID 55539694) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F.

What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

The InChIKey is RJHVTFILJUSDNY-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H22BrFN4O2/c1-31-20-10-8-17(24)13-15(20)7-11-22(30)26-19-14-16(6-9-18(19)25)23-28-27-21-5-3-2-4-12-29(21)23/h6-11,13-14H,2-5,12H2,1H3,(H,26,30)/b11-7+.

What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide?

(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide has a molecular weight of 485.36 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55539694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).