Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S,4R)-, compd. with 8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one (1:1)

C₂₉H₃₄FN₃O₅SCAS 1859053-21-6555.67 g/mol

Open in Covalent MOL file

Amide Aryl halide Ketone Lactam Secondary amine Sulfonic acid

Properties

Molecular formula: C₂₉H₃₄FN₃O₅S
Molar mass: 555.67 g/mol
Exact mass: 555.2203 Da
logP: 4.25Crippen estimate
Polar surface area: 128.4 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 5
Stereocentres: R, Sin SMILES atom order

Identifiers

CAS number

1859053-21-6

SMILES

CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1

InChIKey

INBJJAFXHQQSRW-STOWLHSFSA-N

InChI

InChI=1S/C19H18FN3O.C10H16O4S/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1

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Work with Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S,4R)-, compd. with 8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one (1:1)

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

Rucaparib283173-50-263 % similar (-)-Camphorsulfonic acid35963-20-343 % similar Camphorsulfonic acid5872-08-243 % similar Clopidogrel (-)-(1R)-camphor-10 sulfonate120202-68-833 % similar 10-Camphorsulfonyl chloride21286-54-433 % similar (1R)-10-Camphorsulfonamide72597-34-331 % similar Sodium (+)-10-camphorsulfonate21791-94-630 % similar Sodium dl-10-camphorsulfonate34850-66-330 % similar

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

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