1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one

C21H38FN3O — CID 176558227

IUPAC1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one
SMILESCC(C)CN1CCN(CC2(F)CC3(CCN(C(=O)C(C)C)CC3)C2)CC1
InChIInChI=1S/C21H38FN3O/c1-17(2)13-23-9-11-24(12-10-23)16-21(22)14-20(15-21)5-7-25(8-6-20)19(26)18(3)4/h17-18H,5-16H2,1-4H3
InChIKeyBBVZURCFINBKCX-UHFFFAOYSA-N
MW367.55 g/mol
LogP3.03
Rot. Bonds5

About 1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one

1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one (PubChem CID 176558227) has the molecular formula C21H38FN3O and a molecular weight of 367.55 g/mol. Its IUPAC name is 1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one
PubChem CID176558227
Molecular FormulaC21H38FN3O
Molecular Weight367.55 g/mol
Exact Mass367.30
IUPAC Name1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one
SMILESCC(C)CN1CCN(CC2(F)CC3(CCN(C(=O)C(C)C)CC3)C2)CC1
InChIInChI=1S/C21H38FN3O/c1-17(2)13-23-9-11-24(12-10-23)16-21(22)14-20(15-21)5-7-25(8-6-20)19(26)18(3)4/h17-18H,5-16H2,1-4H3
InChIKeyBBVZURCFINBKCX-UHFFFAOYSA-N
XLogP3.03
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.55
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one (CID 176558227) is 1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one is CC(C)CN1CCN(CC2(F)CC3(CCN(C(=O)C(C)C)CC3)C2)CC1.
What is the InChIKey of 1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one?
The InChIKey is BBVZURCFINBKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38FN3O/c1-17(2)13-23-9-11-24(12-10-23)16-21(22)14-20(15-21)5-7-25(8-6-20)19(26)18(3)4/h17-18H,5-16H2,1-4H3.
What are the key properties of 1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one?
1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one has a molecular weight of 367.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176558227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).