2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

C29H29F4N5O6 — CID 118417717

About 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417717) has the molecular formula C29H29F4N5O6 and a molecular weight of 619.57 g/mol. Its IUPAC name is 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 118417717
• Molecular Formula: C29H29F4N5O6
• Molecular Weight: 619.57 g/mol
• Exact Mass: 619.21
• IUPAC Name: 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• SMILES: CC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C29H29F4N5O6/c1-15(2)23(35-24(40)18-12-16(29(31,32)33)4-6-19(18)30)25(41)37-10-8-28(9-11-37)26(42)36(3)27(43)38(28)17-5-7-20-21(13-17)44-14-22(39)34-20/h4-7,12-13,15,23H,8-11,14H2,1-3H3,(H,34,39)(H,35,40)
• InChIKey: AZKAEELFBAXCLK-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417717) is 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2c(c1)OCC(=O)N2.

What is the InChIKey of 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is AZKAEELFBAXCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O6/c1-15(2)23(35-24(40)18-12-16(29(31,32)33)4-6-19(18)30)25(41)37-10-8-28(9-11-37)26(42)36(3)27(43)38(28)17-5-7-20-21(13-17)44-14-22(39)34-20/h4-7,12-13,15,23H,8-11,14H2,1-3H3,(H,34,39)(H,35,40).

What are the key properties of 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 619.57 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-methyl-1-[3-methyl-2,4-dioxo-1-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).