Gsk2982772

C20H19N5O3CAS 1622848-92-3377.40 g/mol

Open in Covalent MOL file
NOOHNONHNN
AmideEtherLactam

Properties

Molecular formula
C20H19N5O3
Molar mass
377.40 g/mol
Exact mass
377.1488 Da
logP
1.55Crippen estimate
Polar surface area
100.2 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1622848-92-3
SMILES
CN1C2=CC=CC=C2OC[C@@H](C1=O)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
InChIKey
LYPAFUINURXJSG-AWEZNQCLSA-N
InChI
InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C20H20N5O3 378.1561
[M + Na]+
[M + Na]+ Calcd for C20H19N5NaO3 400.1380
[M − H]−
[M − H]− Calcd for C20H18N5O3 376.1415
Elemental analysis
Anal. Calcd for C20H19N5O3: C, 63.65; H, 5.07; N, 18.56.

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Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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