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

C25H44FN3 — CID 171748307

IUPAC2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane
SMILESCC(C)CC1(CN2CCC3(CC2)CC(F)(CN2C4CC2CN(C(C)C)C4)C3)CC1
InChIInChI=1S/C25H44FN3/c1-19(2)12-23(5-6-23)17-27-9-7-24(8-10-27)15-25(26,16-24)18-29-21-11-22(29)14-28(13-21)20(3)4/h19-22H,5-18H2,1-4H3
InChIKeyIYTPMWWFXFTOED-UHFFFAOYSA-N
MW405.65 g/mol
LogP4.56
Rot. Bonds7

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

2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane (PubChem CID 171748307) has the molecular formula C25H44FN3 and a molecular weight of 405.65 g/mol. Its IUPAC name is 2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane
PubChem CID171748307
Molecular FormulaC25H44FN3
Molecular Weight405.65 g/mol
Exact Mass405.35
IUPAC Name2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane
SMILESCC(C)CC1(CN2CCC3(CC2)CC(F)(CN2C4CC2CN(C(C)C)C4)C3)CC1
InChIInChI=1S/C25H44FN3/c1-19(2)12-23(5-6-23)17-27-9-7-24(8-10-27)15-25(26,16-24)18-29-21-11-22(29)14-28(13-21)20(3)4/h19-22H,5-18H2,1-4H3
InChIKeyIYTPMWWFXFTOED-UHFFFAOYSA-N
XLogP4.56
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane?
The IUPAC name of 2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane (CID 171748307) is 2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane is CC(C)CC1(CN2CCC3(CC2)CC(F)(CN2C4CC2CN(C(C)C)C4)C3)CC1.
What is the InChIKey of 2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane?
The InChIKey is IYTPMWWFXFTOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44FN3/c1-19(2)12-23(5-6-23)17-27-9-7-24(8-10-27)15-25(26,16-24)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 2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane?
2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-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 2-fluoro-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 171748307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).