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

C28H33FN4O5 — CID 129224598

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

2-fluoro-N-[(2R)-1-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide (PubChem CID 129224598) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-1-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2R)-1-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide
• PubChem CID: 129224598
• Molecular Formula: C28H33FN4O5
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: 2-fluoro-N-[(2R)-1-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide
• SMILES: COc1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C)ccc2F)C(C)C)CC3)cc1
• InChI: InChI=1S/C28H33FN4O5/c1-17(2)23(30-24(34)21-16-18(3)6-11-22(21)29)25(35)32-14-12-28(13-15-32)26(36)31(4)27(37)33(28)19-7-9-20(38-5)10-8-19/h6-11,16-17,23H,12-15H2,1-5H3,(H,30,34)/t23-/m1/s1
• InChIKey: SRCPNPRZKPCZCQ-HSZRJFAPSA-N
• XLogP: 3.36
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.36
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 2-fluoro-N-[(2R)-1-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide?

The IUPAC name of 2-fluoro-N-[(2R)-1-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide (CID 129224598) is 2-fluoro-N-[(2R)-1-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide.

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

The canonical SMILES for 2-fluoro-N-[(2R)-1-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide is COc1ccc(N2C(=O)N(C)C(=O)C23CCN(C(=O)[C@H](NC(=O)c2cc(C)ccc2F)C(C)C)CC3)cc1.

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

The InChIKey is SRCPNPRZKPCZCQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-17(2)23(30-24(34)21-16-18(3)6-11-22(21)29)25(35)32-14-12-28(13-15-32)26(36)31(4)27(37)33(28)19-7-9-20(38-5)10-8-19/h6-11,16-17,23H,12-15H2,1-5H3,(H,30,34)/t23-/m1/s1.

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

2-fluoro-N-[(2R)-1-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide has a molecular weight of 524.59 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2R)-1-[1-(4-methoxyphenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 129224598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).