chempirical

1-(4-(4-Propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one

C35H28F3N5O2CAS 1222998-36-8607.64 g/mol

Open in Covalent MOL file
ONNNONNFFF
Alkyl halideAmideTertiary amine

Properties

Molecular formula
C35H28F3N5O2
Molar mass
607.64 g/mol
Exact mass
607.2195 Da
logP
6.83Crippen estimate
Polar surface area
71.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4

Identifiers

CAS number
1222998-36-8
SMILES
CCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N3C(=O)C=CC4=CN=C5C=CC(=CC5=C43)C6=CC7=CC=CC=C7N=C6)C(F)(F)F
InChIKey
AKCRNFFTGXBONI-UHFFFAOYSA-N
InChI
InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3

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Names and synonyms

1 names
  • Torin 1

Work with 1-(4-(4-Propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one

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

Similar compounds

Nvp-bgt2261245537-68-145 % similar Dactolisib915019-65-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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