7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane

C25H44FN3 — CID 171748275

About 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane

7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane (PubChem CID 171748275) has the molecular formula C25H44FN3 and a molecular weight of 405.65 g/mol. Its IUPAC name is 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane
• PubChem CID: 171748275
• Molecular Formula: C25H44FN3
• Molecular Weight: 405.65 g/mol
• Exact Mass: 405.35
• IUPAC Name: 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane
• SMILES: CC(C)CC1(CN2CC3(CCC(F)(CN4C5CC4CN(C(C)C)C5)CC3)C2)CC1
• InChI: InChI=1S/C25H44FN3/c1-19(2)12-23(5-6-23)15-27-16-24(17-27)7-9-25(26,10-8-24)18-29-21-11-22(29)14-28(13-21)20(3)4/h19-22H,5-18H2,1-4H3
• InChIKey: CETWLYBRGVNOTQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane?

The IUPAC name of 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane (CID 171748275) is 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane.

What is the SMILES notation for 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane?

The canonical SMILES for 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane is CC(C)CC1(CN2CC3(CCC(F)(CN4C5CC4CN(C(C)C)C5)CC3)C2)CC1.

What is the InChIKey of 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane?

The InChIKey is CETWLYBRGVNOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44FN3/c1-19(2)12-23(5-6-23)15-27-16-24(17-27)7-9-25(26,10-8-24)18-29-21-11-22(29)14-28(13-21)20(3)4/h19-22H,5-18H2,1-4H3.

What are the key properties of 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane?

7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane has a molecular weight of 405.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-azaspiro[3.5]nonane is sourced from PubChem (CID 171748275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).