fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate

C22H25FN2O5 — CID 156868866

IUPACfluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate
SMILESCNC(=O)C(CCC=O)N1Cc2c(C#CCCCCCC(=O)OF)cccc2C1=O
InChIInChI=1S/C22H25FN2O5/c1-24-21(28)19(12-8-14-26)25-15-18-16(10-7-11-17(18)22(25)29)9-5-3-2-4-6-13-20(27)30-23/h7,10-11,14,19H,2-4,6,8,12-13,15H2,1H3,(H,24,28)
InChIKeyGFWVJWAVUQTVBT-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.47
Rot. Bonds10

About fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate

fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate (PubChem CID 156868866) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate.

Molecular Properties

Compound Namefluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate
PubChem CID156868866
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Namefluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate
SMILESCNC(=O)C(CCC=O)N1Cc2c(C#CCCCCCC(=O)OF)cccc2C1=O
InChIInChI=1S/C22H25FN2O5/c1-24-21(28)19(12-8-14-26)25-15-18-16(10-7-11-17(18)22(25)29)9-5-3-2-4-6-13-20(27)30-23/h7,10-11,14,19H,2-4,6,8,12-13,15H2,1H3,(H,24,28)
InChIKeyGFWVJWAVUQTVBT-UHFFFAOYSA-N
XLogP2.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[5-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]triazol-4-yl]ethynyl thiohypoiodite
CID 145382091
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
N-methyl-5-oxo-2-[3-oxo-7-(propanoylamino)-1H-isoindol-2-yl]pentanamide
CID 168945434
5-amino-4-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 126696040
2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145069989
2-[7-[(2-fluoro-3-methoxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389143
2-[7-[(3-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070242
2-[7-[4-(4-cyanopiperidin-1-yl)-4-oxobutoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701320
2-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 129236667
2-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130311984
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120
2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 138526825

Frequently Asked Questions

What is the IUPAC name of fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate?
The IUPAC name of fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate (CID 156868866) is fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate.
What is the SMILES notation for fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate?
The canonical SMILES for fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate is CNC(=O)C(CCC=O)N1Cc2c(C#CCCCCCC(=O)OF)cccc2C1=O.
What is the InChIKey of fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate?
The InChIKey is GFWVJWAVUQTVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-24-21(28)19(12-8-14-26)25-15-18-16(10-7-11-17(18)22(25)29)9-5-3-2-4-6-13-20(27)30-23/h7,10-11,14,19H,2-4,6,8,12-13,15H2,1H3,(H,24,28).
What are the key properties of fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate?
fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate has a molecular weight of 416.45 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 8-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]oct-7-ynoate is sourced from PubChem (CID 156868866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).