8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite

C26H37FN4O5 — CID 134581873

IUPAC8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite
SMILESCNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCN(CCCCCCCCOF)CC3)cc2C1=O
InChIInChI=1S/C26H37FN4O5/c1-28-24(33)23(9-8-17-32)31-25(34)21-11-10-20(19-22(21)26(31)35)30-15-13-29(14-16-30)12-6-4-2-3-5-7-18-36-27/h10-11,17,19,23H,2-9,12-16,18H2,1H3,(H,28,33)
InChIKeyLFRWULUPEOUDNT-UHFFFAOYSA-N
MW504.60 g/mol
LogP2.74
Rot. Bonds15

About 8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite

8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite (PubChem CID 134581873) has the molecular formula C26H37FN4O5 and a molecular weight of 504.60 g/mol. Its IUPAC name is 8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite.

Molecular Properties

Compound Name8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite
PubChem CID134581873
Molecular FormulaC26H37FN4O5
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite
SMILESCNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCN(CCCCCCCCOF)CC3)cc2C1=O
InChIInChI=1S/C26H37FN4O5/c1-28-24(33)23(9-8-17-32)31-25(34)21-11-10-20(19-22(21)26(31)35)30-15-13-29(14-16-30)12-6-4-2-3-5-7-18-36-27/h10-11,17,19,23H,2-9,12-16,18H2,1H3,(H,28,33)
InChIKeyLFRWULUPEOUDNT-UHFFFAOYSA-N
XLogP2.74
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite?
The IUPAC name of 8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite (CID 134581873) is 8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite.
What is the SMILES notation for 8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite?
The canonical SMILES for 8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite is CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCN(CCCCCCCCOF)CC3)cc2C1=O.
What is the InChIKey of 8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite?
The InChIKey is LFRWULUPEOUDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O5/c1-28-24(33)23(9-8-17-32)31-25(34)21-11-10-20(19-22(21)26(31)35)30-15-13-29(14-16-30)12-6-4-2-3-5-7-18-36-27/h10-11,17,19,23H,2-9,12-16,18H2,1H3,(H,28,33).
What are the key properties of 8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite?
8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite has a molecular weight of 504.60 g/mol, XLogP of 2.74, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite is sourced from PubChem (CID 134581873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).