tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate

C26H27F2N3O5 — CID 167470913

IUPACtert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)C(F)(F)C1
InChIInChI=1S/C26H27F2N3O5/c1-25(2,3)36-24(35)30-12-11-17(26(27,28)13-30)14-7-8-18-21-15(14)5-4-6-16(21)23(34)31(18)19-9-10-20(32)29-22(19)33/h4-8,17,19H,9-13H2,1-3H3,(H,29,32,33)
InChIKeyOPZZYKOFVUYFSW-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 167470913) has the molecular formula C26H27F2N3O5 and a molecular weight of 499.51 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID167470913
Molecular FormulaC26H27F2N3O5
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)C(F)(F)C1
InChIInChI=1S/C26H27F2N3O5/c1-25(2,3)36-24(35)30-12-11-17(26(27,28)13-30)14-7-8-18-21-15(14)5-4-6-16(21)23(34)31(18)19-9-10-20(32)29-22(19)33/h4-8,17,19H,9-13H2,1-3H3,(H,29,32,33)
InChIKeyOPZZYKOFVUYFSW-UHFFFAOYSA-N
XLogP3.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate
CID 167471119
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzoyl]piperazine-1-carboxylate
CID 155194613
tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 155194583
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 155208106
tert-butyl 4-[[(E)-3-amino-2-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonyl]prop-2-enylidene]amino]-4-methylpiperidine-1-carboxylate
CID 155208197
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidine-1-carboxylate
CID 162482506
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-isocyanopiperidine-1-carboxylate
CID 164836537
3-[5-(4-acetyl-1,4-diazepan-1-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258445
tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167599224
3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167677418
tert-butyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 146598983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate (CID 167470913) is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is OPZZYKOFVUYFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O5/c1-25(2,3)36-24(35)30-12-11-17(26(27,28)13-30)14-7-8-18-21-15(14)5-4-6-16(21)23(34)31(18)19-9-10-20(32)29-22(19)33/h4-8,17,19H,9-13H2,1-3H3,(H,29,32,33).
What are the key properties of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 499.51 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 167470913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).