2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane

C26H48FN3 — CID 171658115

IUPAC2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane
SMILESCCC(C)CC1(CN2CCC3(CC2)CC(F)(CN2CCN(C(C)CC)CC2)C3)CC1
InChIInChI=1S/C26H48FN3/c1-5-22(3)17-24(7-8-24)20-28-11-9-25(10-12-28)18-26(27,19-25)21-29-13-15-30(16-14-29)23(4)6-2/h22-23H,5-21H2,1-4H3
InChIKeyCDWLLOMRJQLLOW-UHFFFAOYSA-N
MW421.69 g/mol
LogP5.20
Rot. Bonds9

About 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane

2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane (PubChem CID 171658115) has the molecular formula C26H48FN3 and a molecular weight of 421.69 g/mol. Its IUPAC name is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane
PubChem CID171658115
Molecular FormulaC26H48FN3
Molecular Weight421.69 g/mol
Exact Mass421.38
IUPAC Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane
SMILESCCC(C)CC1(CN2CCC3(CC2)CC(F)(CN2CCN(C(C)CC)CC2)C3)CC1
InChIInChI=1S/C26H48FN3/c1-5-22(3)17-24(7-8-24)20-28-11-9-25(10-12-28)18-26(27,19-25)21-29-13-15-30(16-14-29)23(4)6-2/h22-23H,5-21H2,1-4H3
InChIKeyCDWLLOMRJQLLOW-UHFFFAOYSA-N
XLogP5.20
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

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

Analyze 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane with MolForge

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Related Compounds

1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine
CID 174276612
9-(3-methylbutyl)-3-[[1-(2-methylbutyl)cyclopropyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 174276699
[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]methanamine
CID 115453832
9-fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane
CID 174276695
2-[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 65495548
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
N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine
CID 62772529
2-butan-2-yl-6,6-difluoro-2-azaspiro[3.3]heptane
CID 130621001
1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine
CID 174276613
2-methyl-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-7-[(1-propylcyclopropyl)methyl]-7-azaspiro[3.5]nonane
CID 174275793
[3-[(4-butan-2-ylpiperazin-1-yl)methyl]oxolan-3-yl]methanamine
CID 55116578
1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclohexan-1-ol
CID 65208031

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane (CID 171658115) is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane is CCC(C)CC1(CN2CCC3(CC2)CC(F)(CN2CCN(C(C)CC)CC2)C3)CC1.
What is the InChIKey of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane?
The InChIKey is CDWLLOMRJQLLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48FN3/c1-5-22(3)17-24(7-8-24)20-28-11-9-25(10-12-28)18-26(27,19-25)21-29-13-15-30(16-14-29)23(4)6-2/h22-23H,5-21H2,1-4H3.
What are the key properties of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane?
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane has a molecular weight of 421.69 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-fluoro-7-[[1-(2-methylbutyl)cyclopropyl]methyl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 171658115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).