6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione

C26H23ClFN3O3 — CID 167702781

About 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione

6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione (PubChem CID 167702781) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione.

Molecular Properties

• Compound Name: 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione
• PubChem CID: 167702781
• Molecular Formula: C26H23ClFN3O3
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.14
• IUPAC Name: 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione
• SMILES: C#Cc1ccc(N2CC(=O)N(Cc3ccc(Cl)cc3)C3(CCN(C(=O)C4CC4)C3)C2=O)c(F)c1
• InChI: InChI=1S/C26H23ClFN3O3/c1-2-17-5-10-22(21(28)13-17)30-15-23(32)31(14-18-3-8-20(27)9-4-18)26(25(30)34)11-12-29(16-26)24(33)19-6-7-19/h1,3-5,8-10,13,19H,6-7,11-12,14-16H2
• InChIKey: YQMRETABGFFRGG-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 60.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione?

The IUPAC name of 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione (CID 167702781) is 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione.

What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione?

The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione is C#Cc1ccc(N2CC(=O)N(Cc3ccc(Cl)cc3)C3(CCN(C(=O)C4CC4)C3)C2=O)c(F)c1.

What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione?

The InChIKey is YQMRETABGFFRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c1-2-17-5-10-22(21(28)13-17)30-15-23(32)31(14-18-3-8-20(27)9-4-18)26(25(30)34)11-12-29(16-26)24(33)19-6-7-19/h1,3-5,8-10,13,19H,6-7,11-12,14-16H2.

What are the key properties of 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione?

6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione has a molecular weight of 479.94 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione is sourced from PubChem (CID 167702781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).