[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C27H35FN5O2P — CID 169104383

About [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104383) has the molecular formula C27H35FN5O2P and a molecular weight of 511.58 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169104383
• Molecular Formula: C27H35FN5O2P
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.25
• IUPAC Name: [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: CP(C)(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c(F)c1
• InChI: InChI=1S/C27H35FN5O2P/c1-36(2,35)21-6-5-19(22(28)8-21)7-17-9-26(10-17)13-32(14-26)25(34)33-15-27(16-33)11-20(12-27)24-29-23(30-31-24)18-3-4-18/h5-6,8,17-18,20H,3-4,7,9-16H2,1-2H3,(H,29,30,31)
• InChIKey: XTAVVWMYVXQBNU-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104383) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is CP(C)(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)c(F)c1.

What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is XTAVVWMYVXQBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN5O2P/c1-36(2,35)21-6-5-19(22(28)8-21)7-17-9-26(10-17)13-32(14-26)25(34)33-15-27(16-33)11-20(12-27)24-29-23(30-31-24)18-3-4-18/h5-6,8,17-18,20H,3-4,7,9-16H2,1-2H3,(H,29,30,31).

What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 511.58 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(4-dimethylphosphoryl-2-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).