4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide

C37H60F3N11O10 — CID 159942871

IUPAC4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide
SMILESCC(=O)CCOCCn1cc(COCC[18F])nn1.CC1CC(=O)N(CCOCCn2cc(COCC[18F])nn2)C1=O.CCC(=O)NCCOCCn1cc(COCC[18F])nn1
InChIInChI=1S/C14H21FN4O4.C12H21FN4O3.C11H18FN3O3/c1-11-8-13(20)19(14(11)21)4-7-22-6-3-18-9-12(16-17-18)10-23-5-2-15;1-2-12(18)14-4-7-19-8-5-17-9-11(15-16-17)10-20-6-3-13;1-10(16)2-5-17-7-4-15-8-11(13-14-15)9-18-6-3-12/h9,11H,2-8,10H2,1H3;9H,2-8,10H2,1H3,(H,14,18);8H,2-7,9H2,1H3/i15-1;13-1;12-1
InChIKeyOBCMNCFEBBPJJB-SGEVLSNMSA-N
MW872.96 g/mol
LogP1.24
Rot. Bonds31

About 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide

4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide (PubChem CID 159942871) has the molecular formula C37H60F3N11O10 and a molecular weight of 872.96 g/mol. Its IUPAC name is 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide
PubChem CID159942871
Molecular FormulaC37H60F3N11O10
Molecular Weight872.96 g/mol
Exact Mass872.46
IUPAC Name4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide
SMILESCC(=O)CCOCCn1cc(COCC[18F])nn1.CC1CC(=O)N(CCOCCn2cc(COCC[18F])nn2)C1=O.CCC(=O)NCCOCCn1cc(COCC[18F])nn1
InChIInChI=1S/C14H21FN4O4.C12H21FN4O3.C11H18FN3O3/c1-11-8-13(20)19(14(11)21)4-7-22-6-3-18-9-12(16-17-18)10-23-5-2-15;1-2-12(18)14-4-7-19-8-5-17-9-11(15-16-17)10-20-6-3-13;1-10(16)2-5-17-7-4-15-8-11(13-14-15)9-18-6-3-12/h9,11H,2-8,10H2,1H3;9H,2-8,10H2,1H3,(H,14,18);8H,2-7,9H2,1H3/i15-1;13-1;12-1
InChIKeyOBCMNCFEBBPJJB-SGEVLSNMSA-N
XLogP1.24
TPSA231.06 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.96
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide with MolForge

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Related Compounds

1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 145076653
3-methyl-1-[2-[2-(3-oxobutoxy)ethoxy]ethyl]pyrrolidine-2,5-dione
CID 71056162
(2,5-dioxopyrrolidin-1-yl) 3-[[1-[2-(2-(18F)fluoroethoxy)ethyl]triazol-4-yl]methoxy]propanoate
CID 59470497
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681
N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
4-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethoxy]butan-2-one
CID 167077241
(2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide
CID 144981797
N-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide;N-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]propylsulfonyl]acetamide;3-methyl-1-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrolidine-2,5-dione;N-methyl-3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]propane-1-sulfonamide;N-methyl-2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine;N-methyl-3-(4-methyltriazol-1-yl)propane-1-sulfonamide;N-[3-(4-methyltriazol-1-yl)propylsulfonyl]acetamide
CID 158001651
3-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
CID 156842258
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]propanamide
CID 121480755
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 178056500
N-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethyl]acetamide
CID 156664422

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide?
The IUPAC name of 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide (CID 159942871) is 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide.
What is the SMILES notation for 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide?
The canonical SMILES for 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide is CC(=O)CCOCCn1cc(COCC[18F])nn1.CC1CC(=O)N(CCOCCn2cc(COCC[18F])nn2)C1=O.CCC(=O)NCCOCCn1cc(COCC[18F])nn1.
What is the InChIKey of 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide?
The InChIKey is OBCMNCFEBBPJJB-SGEVLSNMSA-N. The full InChI is InChI=1S/C14H21FN4O4.C12H21FN4O3.C11H18FN3O3/c1-11-8-13(20)19(14(11)21)4-7-22-6-3-18-9-12(16-17-18)10-23-5-2-15;1-2-12(18)14-4-7-19-8-5-17-9-11(15-16-17)10-20-6-3-13;1-10(16)2-5-17-7-4-15-8-11(13-14-15)9-18-6-3-12/h9,11H,2-8,10H2,1H3;9H,2-8,10H2,1H3,(H,14,18);8H,2-7,9H2,1H3/i15-1;13-1;12-1.
What are the key properties of 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide?
4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide has a molecular weight of 872.96 g/mol, XLogP of 1.24, 31 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]butan-2-one;1-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione;N-[2-[2-[4-(2-(18F)fluoroethoxymethyl)triazol-1-yl]ethoxy]ethyl]propanamide is sourced from PubChem (CID 159942871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).