Rucaparib

C₁₉H₁₈FN₃OCAS 283173-50-2323.37 g/mol

Open in Covalent MOL file

Amide Aryl halide Lactam Secondary amine

Properties

Molecular formula: C₁₉H₁₈FN₃O
Molar mass: 323.37 g/mol
Exact mass: 323.1434 Da
logP: 2.98Crippen estimate
Polar surface area: 56.9 Å²
H-bond donors / acceptors: 3 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed90.9% of notifiers
H315 Causes skin irritation90.9% of notifiers
H319 Causes serious eye irritation90.9% of notifiers
H335 May cause respiratory irritation90.9% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child84.8% of notifiers

Aggregated from 33 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

283173-50-2

SMILES

CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1

InChIKey

HMABYWSNWIZPAG-UHFFFAOYSA-N

InChI

InChI=1S/C19H18FN3O/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/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

6H-Pyrrolo[4,3,2-ef][2]benzazepin-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-
6H-Azepino[5,4,3-cd]indol-6-one, 8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-
8-Fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one
8-Fluoro-2-[4-[(methylamino)methyl]phenyl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one
Rubraca

Work with Rucaparib

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

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.

Pf-01367338459868-92-9Salt 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)1859053-21-6Salt

Similar compounds

4-Fluoro-N-methylbenzenemethanamine405-66-337 % similar (3-Fluorobenzyl)methylamine90389-84-732 % similar 7-Methoxy-3,4-dihydro-2H-isoquinolin-1-one22246-04-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook