2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide

C29H33FN6O4 — CID 129224732

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

2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 129224732) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide
• PubChem CID: 129224732
• Molecular Formula: C29H33FN6O4
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.25
• IUPAC Name: 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide
• SMILES: Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc3nc(C)[nH]c3c2)C(C)C)c1
• InChI: InChI=1S/C29H33FN6O4/c1-16(2)24(33-25(37)20-14-17(3)6-8-21(20)30)26(38)35-12-10-29(11-13-35)27(39)34(5)28(40)36(29)19-7-9-22-23(15-19)32-18(4)31-22/h6-9,14-16,24H,10-13H2,1-5H3,(H,31,32)(H,33,37)/t24-/m1/s1
• InChIKey: PNHCWRMWAVAMHC-XMMPIXPASA-N
• XLogP: 3.53
• TPSA: 118.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide (CID 129224732) is 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide is Cc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc3nc(C)[nH]c3c2)C(C)C)c1.

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

The InChIKey is PNHCWRMWAVAMHC-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-16(2)24(33-25(37)20-14-17(3)6-8-21(20)30)26(38)35-12-10-29(11-13-35)27(39)34(5)28(40)36(29)19-7-9-22-23(15-19)32-18(4)31-22/h6-9,14-16,24H,10-13H2,1-5H3,(H,31,32)(H,33,37)/t24-/m1/s1.

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

2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 548.62 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-methyl-N-[(2R)-3-methyl-1-[3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 129224732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).