Ly2090314

C28H25FN6O3CAS 603288-22-8512.55 g/mol

Open in Covalent MOL file
NONNFOHNONN
AlkeneAmideAryl halideLactamUrea

Properties

Molecular formula
C28H25FN6O3
Molar mass
512.55 g/mol
Exact mass
512.1972 Da
logP
3.42Crippen estimate
Polar surface area
92.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
603288-22-8
SMILES
C1CCN(CC1)C(=O)N2CCN3C=C(C4=CC(=CC(=C43)C2)F)C5=C(C(=O)NC5=O)C6=CN=C7N6C=CC=C7
InChIKey
HRJWTAWVFDCTGO-UHFFFAOYSA-N
InChI
InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
Characterization data

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

[M + H]+
[M + H]+ Calcd for C28H26FN6O3 513.2045
[M + Na]+
[M + Na]+ Calcd for C28H25FN6NaO3 535.1864
[M − H]−
[M − H]− Calcd for C28H24FN6O3 511.1899
Elemental analysis
Anal. Calcd for C28H25FN6O3: C, 65.62; H, 4.92; N, 16.40.

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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

Elsewhere

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