[1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium

C22H22FN6O2Tl — CID 156649146

IUPAC[1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
SMILESCCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN([Tl])C=N2)c(F)c1)OCC3
InChIInChI=1S/C22H23FN6O2.Tl/c1-2-17-21(28-12-19-15(5-8-31-19)10-20(28)27-17)22(30)25-11-14-3-4-18(16(23)9-14)29-7-6-24-13-26-29;/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H2,24,25,26,30);/q;+1/p-1
InChIKeyLZTMNEOIOBHCJS-UHFFFAOYSA-M
MW625.84 g/mol
LogP2.05
Rot. Bonds5

About [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium

[1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium (PubChem CID 156649146) has the molecular formula C22H22FN6O2Tl and a molecular weight of 625.84 g/mol. Its IUPAC name is [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium.

Molecular Properties

Compound Name[1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
PubChem CID156649146
Molecular FormulaC22H22FN6O2Tl
Molecular Weight625.84 g/mol
Exact Mass626.15
IUPAC Name[1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
SMILESCCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN([Tl])C=N2)c(F)c1)OCC3
InChIInChI=1S/C22H23FN6O2.Tl/c1-2-17-21(28-12-19-15(5-8-31-19)10-20(28)27-17)22(30)25-11-14-3-4-18(16(23)9-14)29-7-6-24-13-26-29;/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H2,24,25,26,30);/q;+1/p-1
InChIKeyLZTMNEOIOBHCJS-UHFFFAOYSA-M
XLogP2.05
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.84
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium with MolForge

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Related Compounds

[1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 165126504
2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 165413743
N-[[4-[2-aminoethyl-(methylideneamino)amino]-3-fluorophenyl]methyl]-11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
CID 165126402
2-ethyl-N-[[4-(4-ethylsulfonyl-5,6-dihydro-1,2,4-triazin-1-yl)-3-fluorophenyl]methyl]-6-fluoro-7-oxo-8H-imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126444
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413928
6-chloro-2-ethyl-N-[[3-fluoro-4-(3-methyl-5,6-dihydro-2H-1,2,4-triazin-1-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 165126398
[1-[4-[[(11-ethyl-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 156649147
6-chloro-2-ethyl-N-[[3-fluoro-4-[3-propan-2-yl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 165413671
6-ethyl-N-[[3-fluoro-4-(4-methyliodanuidyl-5,6-dihydro-1,2,4-triazin-1-yl)phenyl]methyl]-2-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 156649128
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-phenylmethoxyimidazo[1,2-a]pyrimidine-3-carboxamide;molecular hydrogen
CID 165126411
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 135194010
[1-[4-[[[6-chloro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]-2-fluorophenyl]-3-methoxy-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 156649130

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
The IUPAC name of [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium (CID 156649146) is [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium.
What is the SMILES notation for [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
The canonical SMILES for [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium is CCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN([Tl])C=N2)c(F)c1)OCC3.
What is the InChIKey of [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
The InChIKey is LZTMNEOIOBHCJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23FN6O2.Tl/c1-2-17-21(28-12-19-15(5-8-31-19)10-20(28)27-17)22(30)25-11-14-3-4-18(16(23)9-14)29-7-6-24-13-26-29;/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H2,24,25,26,30);/q;+1/p-1.
What are the key properties of [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium?
[1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium has a molecular weight of 625.84 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(11-ethyl-4-oxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium is sourced from PubChem (CID 156649146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).