3-ethyl-5-fluoro-N-[3-methoxy-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide

C28H33FN4O5 — CID 123770432

About 3-ethyl-5-fluoro-N-[3-methoxy-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide

3-ethyl-5-fluoro-N-[3-methoxy-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 123770432) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-N-[3-methoxy-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: 3-ethyl-5-fluoro-N-[3-methoxy-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
• PubChem CID: 123770432
• Molecular Formula: C28H33FN4O5
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: 3-ethyl-5-fluoro-N-[3-methoxy-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
• SMILES: CCc1cc(F)cc(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccccc2)C(C)OC)c1
• InChI: InChI=1S/C28H33FN4O5/c1-5-19-15-20(17-21(29)16-19)24(34)30-23(18(2)38-4)25(35)32-13-11-28(12-14-32)26(36)31(3)27(37)33(28)22-9-7-6-8-10-22/h6-10,15-18,23H,5,11-14H2,1-4H3,(H,30,34)
• InChIKey: PKLSBRDTQQVDFK-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
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 3-ethyl-5-fluoro-N-[3-methoxy-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 3-ethyl-5-fluoro-N-[3-methoxy-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide (CID 123770432) is 3-ethyl-5-fluoro-N-[3-methoxy-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 3-ethyl-5-fluoro-N-[3-methoxy-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 3-ethyl-5-fluoro-N-[3-methoxy-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide is CCc1cc(F)cc(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccccc2)C(C)OC)c1.

What is the InChIKey of 3-ethyl-5-fluoro-N-[3-methoxy-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 PKLSBRDTQQVDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-5-19-15-20(17-21(29)16-19)24(34)30-23(18(2)38-4)25(35)32-13-11-28(12-14-32)26(36)31(3)27(37)33(28)22-9-7-6-8-10-22/h6-10,15-18,23H,5,11-14H2,1-4H3,(H,30,34).

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

3-ethyl-5-fluoro-N-[3-methoxy-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 524.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-fluoro-N-[3-methoxy-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 123770432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).