chempirical

Gdc-0623

C16H14FIN4O3CAS 1168091-68-6456.22 g/mol

Open in Covalent MOL file
IFNHNNONHOOH
AlcoholAmideAryl halideSecondary amine

Properties

Molecular formula
C16H14FIN4O3
Molar mass
456.22 g/mol
Exact mass
456.0095 Da
logP
2.48Crippen estimate
Polar surface area
87.9 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
6

Hazards

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

Identifiers

CAS number
1168091-68-6
SMILES
C1=CC(=C(C=C1I)F)NC2=C(C=CC3=CN=CN32)C(=O)NOCCO
InChIKey
RFWVETIZUQEJEF-UHFFFAOYSA-N
InChI
InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)

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Work with Gdc-0623

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. All similar compounds

Elsewhere

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