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)
Properties
- Molecular formula
- C29H34FN3O5S
- Molar mass
- 555.67 g/mol
- Exact mass
- 555.2203 Da
- logP
- 4.25Crippen estimate
- Polar surface area
- 128.4 Ų
- H-bond donors / acceptors
- 4 / 5
- Rotatable bonds
- 5
- Stereocentres
- R, Sin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
1859053-21-6SMILES
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1InChIKey
INBJJAFXHQQSRW-STOWLHSFSA-NInChI
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/s1Weigh it out
Type any one amount. The others follow from the molar mass.
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)
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Camphorsulfonic acid5872-08-2Free acid, stereo not defined
Camphorsulfonic acid3144-16-9Free acid
(-)-Camphorsulfonic acid35963-20-3Free acid, enantiomer
Rucaparib283173-50-2Free base
Sodium (+)-10-camphorsulfonate21791-94-6Salt
Clopidogrel (-)-(1R)-camphor-10 sulfonate120202-68-8Salt, enantiomer
Sodium dl-10-camphorsulfonate34850-66-3Salt, stereo not defined
Pf-01367338459868-92-9Salt
Similar compounds
Camphor-10-sulfonyl chloride21286-54-433 % similar
(1S)-(+)-10-Camphorsulfonamide60933-63-331 % similar
(1R)-10-Camphorsulfonamide72597-34-331 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.