chempirical

2-((2R)-2-Hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl)-1H-isoindole-1,3(2H)-dione

C21H21N3O5CAS 446292-07-5395.42 g/mol

Open in Covalent MOL file
OONHOHNNOO
AlcoholAmideEtherLactamSecondary amine

Properties

Molecular formula
C21H21N3O5
Molar mass
395.42 g/mol
Exact mass
395.1481 Da
logP
1.12Crippen estimate
Polar surface area
99.2 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
446292-07-5
SMILES
O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1
InChIKey
CKFVSMPWXAASIQ-MRXNPFEDSA-N
InChI
InChI=1S/C21H21N3O5/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26/h1-8,16,22,25H,9-13H2/t16-/m1/s1

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Names and synonyms

3 names
  • 1H-Isoindole-1,3(2H)-dione, 2-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-
  • 2-[(2R)-2-Hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-1H-isoindole-1,3(2H)-dione
  • 2-[(2R)-2-Hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione

Work with 2-((2R)-2-Hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl)-1H-isoindole-1,3(2H)-dione

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

2-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-1H-isoindole-1,3(2H)-dione446292-08-661 % similar 4-(4-Aminophenyl)morpholin-3-one438056-69-044 % similar 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-morpholin-3-one446292-10-042 % similar N-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide1415566-28-740 % similar 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one hydrochloride898543-06-140 % similar Rivaroxaban366789-02-838 % similar 2-[(2S)-2-Oxiranylmethyl]-1H-isoindole-1,3(2H)-dione161596-47-036 % similar N-(2,3-Epoxypropyl)phthalimide5455-98-136 % similar

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

Elsewhere

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