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

C27H31FN4O4 — CID 118417621

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

2-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 118417621) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
• PubChem CID: 118417621
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.23
• IUPAC Name: 2-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
• SMILES: Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccccc2)C(C)C)c1F
• InChI: InChI=1S/C27H31FN4O4/c1-17(2)22(29-23(33)20-12-8-9-18(3)21(20)28)24(34)31-15-13-27(14-16-31)25(35)30(4)26(36)32(27)19-10-6-5-7-11-19/h5-12,17,22H,13-16H2,1-4H3,(H,29,33)/t22-/m1/s1
• InChIKey: JVAMAQLUVPYFRN-JOCHJYFZSA-N
• XLogP: 3.35
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.35
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)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide (CID 118417621) is 2-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 2-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide is Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccccc2)C(C)C)c1F.

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

The InChIKey is JVAMAQLUVPYFRN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-17(2)22(29-23(33)20-12-8-9-18(3)21(20)28)24(34)31-15-13-27(14-16-31)25(35)30(4)26(36)32(27)19-10-6-5-7-11-19/h5-12,17,22H,13-16H2,1-4H3,(H,29,33)/t22-/m1/s1.

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

2-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide has a molecular weight of 494.57 g/mol, XLogP of 3.35, 5 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)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 118417621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).