(E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol

C11H16F2IrN2O5 — CID 169252357

IUPAC(E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol
SMILESCN(/C=C(/F)C(=O)NC=O)C1OC(C=O)CC1F.CO.[Ir]
InChIInChI=1S/C10H12F2N2O4.CH4O.Ir/c1-14(3-8(12)9(17)13-5-16)10-7(11)2-6(4-15)18-10;1-2;/h3-7,10H,2H2,1H3,(H,13,16,17);2H,1H3;/b8-3+;;
InChIKeyTWVFRDSNVLYBQE-NULUSJDUSA-N
MW486.47 g/mol
LogP-0.74
Rot. Bonds5

About (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol

(E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol (PubChem CID 169252357) has the molecular formula C11H16F2IrN2O5 and a molecular weight of 486.47 g/mol. Its IUPAC name is (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol.

Molecular Properties

Compound Name(E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol
PubChem CID169252357
Molecular FormulaC11H16F2IrN2O5
Molecular Weight486.47 g/mol
Exact Mass487.07
IUPAC Name(E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol
SMILESCN(/C=C(/F)C(=O)NC=O)C1OC(C=O)CC1F.CO.[Ir]
InChIInChI=1S/C10H12F2N2O4.CH4O.Ir/c1-14(3-8(12)9(17)13-5-16)10-7(11)2-6(4-15)18-10;1-2;/h3-7,10H,2H2,1H3,(H,13,16,17);2H,1H3;/b8-3+;;
InChIKeyTWVFRDSNVLYBQE-NULUSJDUSA-N
XLogP-0.74
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol with MolForge

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Related Compounds

ethanol;(E)-2-fluoro-3-[[3-fluoro-5-(hydroxymethyl)-5-methyloxolan-2-yl]-methylamino]-N-formylprop-2-enamide
CID 169252383
[[5-[[(E)-2-fluoro-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144853823
[4-fluoro-5-[[(E)-2-fluoroprop-1-enyl]-methylamino]oxolan-2-yl]methanol;N-formylformamide
CID 169252325
(Z)-N-formyl-3-[(5-formyl-4-hydroxyoxolan-2-yl)-methylamino]-2-methylprop-2-enamide;iridium
CID 169252444
(Z)-N-formyl-3-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-2-methylprop-2-enamide
CID 178052092
(E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide
CID 178018389
(E)-3-(dimethylamino)-N,2-diformylprop-2-enamide
CID 42644716
N-(dimethylcarbamoyl)formamide
CID 21483017
4-hydroxy-6-sulfanyloxane-2-carbaldehyde
CID 163884089
3-fluorooxolane-2-carbaldehyde
CID 156747475
ethane;(Z)-3-[[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide
CID 163227450
(E)-N-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-formamidoprop-2-enamide
CID 134268043

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol?
The IUPAC name of (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol (CID 169252357) is (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol.
What is the SMILES notation for (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol?
The canonical SMILES for (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol is CN(/C=C(/F)C(=O)NC=O)C1OC(C=O)CC1F.CO.[Ir].
What is the InChIKey of (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol?
The InChIKey is TWVFRDSNVLYBQE-NULUSJDUSA-N. The full InChI is InChI=1S/C10H12F2N2O4.CH4O.Ir/c1-14(3-8(12)9(17)13-5-16)10-7(11)2-6(4-15)18-10;1-2;/h3-7,10H,2H2,1H3,(H,13,16,17);2H,1H3;/b8-3+;;.
What are the key properties of (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol?
(E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol has a molecular weight of 486.47 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[(3-fluoro-5-formyloxolan-2-yl)-methylamino]-N-formylprop-2-enamide;iridium;methanol is sourced from PubChem (CID 169252357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).