1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

C27H34FN3O2 — CID 138594349

IUPAC1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCC(C)(C)N1CCN(c2cc(F)c3c(c2)C(=O)OC32CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C27H34FN3O2/c1-26(2,3)31-15-13-30(14-16-31)21-17-22-24(23(28)18-21)27(33-25(22)32)9-11-29(12-10-27)19-20-7-5-4-6-8-20/h4-8,17-18H,9-16,19H2,1-3H3
InChIKeyDSGDATRYLJANCY-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.41
Rot. Bonds3

About 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 138594349) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID138594349
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCC(C)(C)N1CCN(c2cc(F)c3c(c2)C(=O)OC32CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C27H34FN3O2/c1-26(2,3)31-15-13-30(14-16-31)21-17-22-24(23(28)18-21)27(33-25(22)32)9-11-29(12-10-27)19-20-7-5-4-6-8-20/h4-8,17-18H,9-16,19H2,1-3H3
InChIKeyDSGDATRYLJANCY-UHFFFAOYSA-N
XLogP4.41
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

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Related Compounds

1-benzyl-4-tert-butylpiperazine
CID 3591937
1'-benzyl-5-ethylspiro[2-benzofuran-3,4'-piperidine]-1-one;hydrochloride
CID 22660725
5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one
CID 12926013
8-benzyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19814236
8-benzyl-4-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 12832700
8-benzyl-N-(3-fluorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50757913
4-(4-benzylpiperazin-1-yl)-2-fluorophenol
CID 46737218
1'-benzyl-2-phenylspiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-5-one
CID 71489722
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
1-(1-benzylpiperidin-4-yl)-4-tert-butylpiperazine
CID 68898535
1'-benzyl-8-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100761289
3,8-dibenzyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19814309

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (CID 138594349) is 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is CC(C)(C)N1CCN(c2cc(F)c3c(c2)C(=O)OC32CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is DSGDATRYLJANCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-26(2,3)31-15-13-30(14-16-31)21-17-22-24(23(28)18-21)27(33-25(22)32)9-11-29(12-10-27)19-20-7-5-4-6-8-20/h4-8,17-18H,9-16,19H2,1-3H3.
What are the key properties of 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 451.59 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 138594349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).