tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate

C22H28FN5O4 — CID 170322178

IUPACtert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(31)28-9-7-27(8-10-28)17-12-16-14(11-15(17)23)19(25-26(16)4)13-5-6-18(29)24-20(13)30/h11-13H,5-10H2,1-4H3,(H,24,29,30)
InChIKeyXKZRKEUKBRVBBH-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate (PubChem CID 170322178) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
PubChem CID170322178
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Nametert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
SMILESCn1nc(C2CCC(=O)NC2=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(31)28-9-7-27(8-10-28)17-12-16-14(11-15(17)23)19(25-26(16)4)13-5-6-18(29)24-20(13)30/h11-13H,5-10H2,1-4H3,(H,24,29,30)
InChIKeyXKZRKEUKBRVBBH-UHFFFAOYSA-N
XLogP2.29
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
CID 170321259
1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde
CID 177144627
tert-butyl 4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate;ethane
CID 178160748
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypiperidine-1-carboxylate
CID 170321392
tert-butyl (3R)-3-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carboxylate
CID 170629691
3-(6-ethynyl-5-fluoro-1-methylindazol-3-yl)piperidine-2,6-dione
CID 176508925
tert-butyl 2-tert-butyl-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carboxylate
CID 156508070
tert-butyl 4-[2-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]propan-2-yl]piperazine-1-carboxylate
CID 170432573
tert-butyl 8-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 170629792
tert-butyl 3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178161570
tert-butyl (2R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-methylpiperidine-1-carboxylate
CID 178017552
tert-butyl (2S,4S)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2-methylpiperidine-1-carboxylate
CID 170617163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate (CID 170322178) is tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate is Cn1nc(C2CCC(=O)NC2=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
The InChIKey is XKZRKEUKBRVBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-22(2,3)32-21(31)28-9-7-27(8-10-28)17-12-16-14(11-15(17)23)19(25-26(16)4)13-5-6-18(29)24-20(13)30/h11-13H,5-10H2,1-4H3,(H,24,29,30).
What are the key properties of tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170322178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).