6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C26H24F5N3O4 — CID 155086722

About 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 155086722) has the molecular formula C26H24F5N3O4 and a molecular weight of 537.49 g/mol. Its IUPAC name is 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
• PubChem CID: 155086722
• Molecular Formula: C26H24F5N3O4
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.17
• IUPAC Name: 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
• SMILES: CC(/C=C\C(=C/N)c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C26H24F5N3O4/c1-14(26(29,30)31)2-3-17(9-32)16-4-5-22(20(28)6-16)37-12-15-10-34(11-15)25(36)18-7-21-23(8-19(18)27)38-13-24(35)33-21/h2-9,14-15H,10-13,32H2,1H3,(H,33,35)/b3-2-,17-9+
• InChIKey: YUGMWLDHLDVQLZ-MKDAFRRASA-N
• XLogP: 4.50
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 155086722) is 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is CC(/C=C\C(=C/N)c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(F)c1)C(F)(F)F.

What is the InChIKey of 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?

The InChIKey is YUGMWLDHLDVQLZ-MKDAFRRASA-N. The full InChI is InChI=1S/C26H24F5N3O4/c1-14(26(29,30)31)2-3-17(9-32)16-4-5-22(20(28)6-16)37-12-15-10-34(11-15)25(36)18-7-21-23(8-19(18)27)38-13-24(35)33-21/h2-9,14-15H,10-13,32H2,1H3,(H,33,35)/b3-2-,17-9+.

What are the key properties of 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?

6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 537.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 155086722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).