tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

C24H33FN4O4 — CID 138594644

IUPACtert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(=O)N1CCN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C24H33FN4O4/c1-16(30)27-10-12-28(13-11-27)17-14-18(25)20-19(15-17)26(5)21(31)24(20)6-8-29(9-7-24)22(32)33-23(2,3)4/h14-15H,6-13H2,1-5H3
InChIKeyCFFIMCVWEOJSEQ-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.74
Rot. Bonds1

About tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 138594644) has the molecular formula C24H33FN4O4 and a molecular weight of 460.55 g/mol. Its IUPAC name is tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID138594644
Molecular FormulaC24H33FN4O4
Molecular Weight460.55 g/mol
Exact Mass460.25
IUPAC Nametert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(=O)N1CCN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C24H33FN4O4/c1-16(30)27-10-12-28(13-11-27)17-14-18(25)20-19(15-17)26(5)21(31)24(20)6-8-29(9-7-24)22(32)33-23(2,3)4/h14-15H,6-13H2,1-5H3
InChIKeyCFFIMCVWEOJSEQ-UHFFFAOYSA-N
XLogP2.74
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594527
4-[4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)-2-oxospiro[indole-3,4'-piperidine]-6-yl]piperazine-1-carboxamide
CID 138594208
tert-butyl 4-(6-amino-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate
CID 142528304
benzyl 4-fluoro-6-hydroxy-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594996
tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594421
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
CID 142327290
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (CID 138594644) is tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is CC(=O)N1CCN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is CFFIMCVWEOJSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O4/c1-16(30)27-10-12-28(13-11-27)17-14-18(25)20-19(15-17)26(5)21(31)24(20)6-8-29(9-7-24)22(32)33-23(2,3)4/h14-15H,6-13H2,1-5H3.
What are the key properties of tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 138594644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).