9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane

C26H48FN3 — CID 171748241

IUPAC9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane
SMILESCC(C)CC1(CN2CCC3(CC2)CCC(F)(CN2CCN(C(C)C)CC2)CC3)CC1
InChIInChI=1S/C26H48FN3/c1-22(2)19-25(5-6-25)20-28-13-11-24(12-14-28)7-9-26(27,10-8-24)21-29-15-17-30(18-16-29)23(3)4/h22-23H,5-21H2,1-4H3
InChIKeyUOZVZOXUYNRARQ-UHFFFAOYSA-N
MW421.69 g/mol
LogP5.20
Rot. Bonds7

About 9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane

9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane (PubChem CID 171748241) has the molecular formula C26H48FN3 and a molecular weight of 421.69 g/mol. Its IUPAC name is 9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane
PubChem CID171748241
Molecular FormulaC26H48FN3
Molecular Weight421.69 g/mol
Exact Mass421.38
IUPAC Name9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane
SMILESCC(C)CC1(CN2CCC3(CC2)CCC(F)(CN2CCN(C(C)C)CC2)CC3)CC1
InChIInChI=1S/C26H48FN3/c1-22(2)19-25(5-6-25)20-28-13-11-24(12-14-28)7-9-26(27,10-8-24)21-29-15-17-30(18-16-29)23(3)4/h22-23H,5-21H2,1-4H3
InChIKeyUOZVZOXUYNRARQ-UHFFFAOYSA-N
XLogP5.20
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.69
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane?
The IUPAC name of 9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane (CID 171748241) is 9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane.
What is the SMILES notation for 9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane?
The canonical SMILES for 9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane is CC(C)CC1(CN2CCC3(CC2)CCC(F)(CN2CCN(C(C)C)CC2)CC3)CC1.
What is the InChIKey of 9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane?
The InChIKey is UOZVZOXUYNRARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48FN3/c1-22(2)19-25(5-6-25)20-28-13-11-24(12-14-28)7-9-26(27,10-8-24)21-29-15-17-30(18-16-29)23(3)4/h22-23H,5-21H2,1-4H3.
What are the key properties of 9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane?
9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane has a molecular weight of 421.69 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane is sourced from PubChem (CID 171748241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).