[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C28H33BF2N7O- — CID 172653927

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 172653927) has the molecular formula C28H33BF2N7O- and a molecular weight of 532.43 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 172653927
• Molecular Formula: C28H33BF2N7O-
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.28
• IUPAC Name: [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: O=C(N1CC2(CC(CC3=C4C=CCN4[B-](F)(F)n4cccc43)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
• InChI: InChI=1S/C28H33BF2N7O/c30-29(31)36-7-1-3-23(36)22(24-4-2-8-37(24)29)9-19-10-27(11-19)14-34(15-27)26(39)35-16-28(17-35)12-21(13-28)38-18-32-25(33-38)20-5-6-20/h1-4,7,18-21H,5-6,8-17H2/q-1
• InChIKey: DRHXTVKXLKQLKJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 62.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 172653927) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(CC3=C4C=CCN4[B-](F)(F)n4cccc43)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.

What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is DRHXTVKXLKQLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BF2N7O/c30-29(31)36-7-1-3-23(36)22(24-4-2-8-37(24)29)9-19-10-27(11-19)14-34(15-27)26(39)35-16-28(17-35)12-21(13-28)38-18-32-25(33-38)20-5-6-20/h1-4,7,18-21H,5-6,8-17H2/q-1.

What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 532.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[(2,2-difluoro-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 172653927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).