2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide

C28H33FN4O4 — CID 118417673

About 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide

2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide (PubChem CID 118417673) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide
• PubChem CID: 118417673
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide
• SMILES: CC[C@@H](C)[C@@H](NC(=O)c1cccc(C)c1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccc1
• InChI: InChI=1S/C28H33FN4O4/c1-5-18(2)23(30-24(34)21-13-9-10-19(3)22(21)29)25(35)32-16-14-28(15-17-32)26(36)31(4)27(37)33(28)20-11-7-6-8-12-20/h6-13,18,23H,5,14-17H2,1-4H3,(H,30,34)/t18-,23-/m1/s1
• InChIKey: OMGUNRUFPYKNOG-WZONZLPQSA-N
• XLogP: 3.74
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide?

The IUPAC name of 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide (CID 118417673) is 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide is CC[C@@H](C)[C@@H](NC(=O)c1cccc(C)c1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccc1.

What is the InChIKey of 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide?

The InChIKey is OMGUNRUFPYKNOG-WZONZLPQSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-5-18(2)23(30-24(34)21-13-9-10-19(3)22(21)29)25(35)32-16-14-28(15-17-32)26(36)31(4)27(37)33(28)20-11-7-6-8-12-20/h6-13,18,23H,5,14-17H2,1-4H3,(H,30,34)/t18-,23-/m1/s1.

What are the key properties of 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide?

2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide has a molecular weight of 508.59 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-methyl-N-[(2R,3R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 118417673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).