Bedaquiline

C₃₂H₃₁BrN₂O₂CAS 843663-66-1555.52 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Tertiary amine

Properties

Molecular formula: C₃₂H₃₁BrN₂O₂
Molar mass: 555.52 g/mol
Exact mass: 554.1569 Da
Melting point: 104 °C
logP: 7.13Crippen estimate
Polar surface area: 45.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 8
Stereocentres: R, Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed96.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure96.7% of notifiers
H400 Very toxic to aquatic life96.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 30 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P273, P301+P316, P319, P321, P330, P391, P405, P501

Identifiers

CAS number

843663-66-1

SMILES

COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12

InChIKey

QUIJNHUBAXPXFS-XLJNKUFUSA-N

InChI

InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1

Weigh it out

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

Names and synonyms

5 names

3-Quinolineethanol, 6-bromo-α-[2-(dimethylamino)ethyl]-2-methoxy-α-1-naphthalenyl-β-phenyl-, (αS,βR)-
(αS,βR)-6-Bromo-α-[2-(dimethylamino)ethyl]-2-methoxy-α-1-naphthalenyl-β-phenyl-3-quinolineethanol
R 207910
TMC 207
Sirturo

Work with Bedaquiline

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.

Bedaquiline fumarate845533-86-0Salt

Similar compounds

3-Benzyl-6-bromo-2-methoxyquinoline654655-69-342 % similar 3-Benzyl-6-bromo-2-chloroquinoline654655-68-230 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook