tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate

C22H26F2N4O4 — CID 176562903

IUPACtert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3c(F)c(N4CCC(=O)NC4=O)c(F)cc32)CC1
InChIInChI=1S/C22H26F2N4O4/c1-22(2,3)32-21(31)26-8-4-13(5-9-26)27-10-6-14-16(27)12-15(23)19(18(14)24)28-11-7-17(29)25-20(28)30/h6,10,12-13H,4-5,7-9,11H2,1-3H3,(H,25,29,30)
InChIKeyYZRIOSXFYZEULE-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate (PubChem CID 176562903) has the molecular formula C22H26F2N4O4 and a molecular weight of 448.47 g/mol. Its IUPAC name is tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate
PubChem CID176562903
Molecular FormulaC22H26F2N4O4
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC Nametert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3c(F)c(N4CCC(=O)NC4=O)c(F)cc32)CC1
InChIInChI=1S/C22H26F2N4O4/c1-22(2,3)32-21(31)26-8-4-13(5-9-26)27-10-6-14-16(27)12-15(23)19(18(14)24)28-11-7-17(29)25-20(28)30/h6,10,12-13H,4-5,7-9,11H2,1-3H3,(H,25,29,30)
InChIKeyYZRIOSXFYZEULE-UHFFFAOYSA-N
XLogP3.94
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(4,6-difluoro-1-methylindol-5-yl)-1,3-diazinane-2,4-dione
CID 176562532
tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 176563493
tert-butyl 4-(4-hydroxy-2-oxo-1-pyridinyl)piperidine-1-carboxylate
CID 171497821
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 156506347
tert-butyl 4-(5-oxo-1H-pyrazol-2-yl)piperidine-1-carboxylate
CID 164914870
tert-butyl 4-[[4-[3-cyclopropyl-5-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 176563207
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 172590089
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate
CID 163231147
tert-butyl 4-[[4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 176562621
1-(5-methyl-1-piperidin-4-ylindol-4-yl)-1,3-diazinane-2,4-dione
CID 178074052
tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate
CID 123927193
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
CID 178099092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate (CID 176562903) is tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccc3c(F)c(N4CCC(=O)NC4=O)c(F)cc32)CC1.
What is the InChIKey of tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate?
The InChIKey is YZRIOSXFYZEULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O4/c1-22(2,3)32-21(31)26-8-4-13(5-9-26)27-10-6-14-16(27)12-15(23)19(18(14)24)28-11-7-17(29)25-20(28)30/h6,10,12-13H,4-5,7-9,11H2,1-3H3,(H,25,29,30).
What are the key properties of tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate has a molecular weight of 448.47 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176562903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).