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

C24H44FN3 — CID 174276695

IUPAC9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane
SMILESCC(C)CC1(CN2CCC3(CC2)CCC(F)(CN2CCN(C)CC2)CC3)CC1
InChIInChI=1S/C24H44FN3/c1-21(2)18-23(4-5-23)19-27-12-10-22(11-13-27)6-8-24(25,9-7-22)20-28-16-14-26(3)15-17-28/h21H,4-20H2,1-3H3
InChIKeyQTHKGDUOSNWFJH-UHFFFAOYSA-N
MW393.64 g/mol
LogP4.42
Rot. Bonds6

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

9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane (PubChem CID 174276695) has the molecular formula C24H44FN3 and a molecular weight of 393.64 g/mol. Its IUPAC name is 9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane
PubChem CID174276695
Molecular FormulaC24H44FN3
Molecular Weight393.64 g/mol
Exact Mass393.35
IUPAC Name9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane
SMILESCC(C)CC1(CN2CCC3(CC2)CCC(F)(CN2CCN(C)CC2)CC3)CC1
InChIInChI=1S/C24H44FN3/c1-21(2)18-23(4-5-23)19-27-12-10-22(11-13-27)6-8-24(25,9-7-22)20-28-16-14-26(3)15-17-28/h21H,4-20H2,1-3H3
InChIKeyQTHKGDUOSNWFJH-UHFFFAOYSA-N
XLogP4.42
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.64
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane with MolForge

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Related Compounds

2-[[4-fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[3.5]nonane
CID 171748434
3-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-9-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 174276682
1-[(1-fluorocyclopropyl)methyl]-4-methyl-1,4-diazepane
CID 131201174
2-(1-methylpiperidin-4-yl)-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2,7-diazaspiro[3.5]nonane
CID 174276776
6-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 174276566
7-methyl-2-[[1-[[1-(2-methylpropyl)cyclopropyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane
CID 174349945
1-[(3-fluoro-1-methylazetidin-3-yl)methyl]-4-methylpiperazine
CID 156559157
2-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-7-[[1-(2-methylpropyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane
CID 174276720
7-[[1-(2-methylpropyl)cyclopropyl]methyl]-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 177083654
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
7-(1-methylpiperidin-4-yl)-2-[[1-(2-methylpropyl)cyclopropyl]methyl]-2,7-diazaspiro[3.5]nonane
CID 174276821
9-(3-methylbutyl)-3-[[1-(2-methylbutyl)cyclopropyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 174276699

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane?
The IUPAC name of 9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane (CID 174276695) is 9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane.
What is the SMILES notation for 9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane?
The canonical SMILES for 9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane is CC(C)CC1(CN2CCC3(CC2)CCC(F)(CN2CCN(C)CC2)CC3)CC1.
What is the InChIKey of 9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane?
The InChIKey is QTHKGDUOSNWFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44FN3/c1-21(2)18-23(4-5-23)19-27-12-10-22(11-13-27)6-8-24(25,9-7-22)20-28-16-14-26(3)15-17-28/h21H,4-20H2,1-3H3.
What are the key properties of 9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane?
9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane has a molecular weight of 393.64 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane is sourced from PubChem (CID 174276695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).