chempirical

Nebivolol

C22H25F2NO4CAS 118457-14-0405.44 g/mol

Open in Covalent MOL file
HOHNHOFOFO
AlcoholAryl halideEtherSecondary amine

Properties

Molecular formula
C22H25F2NO4
Molar mass
405.44 g/mol
Exact mass
405.1752 Da
logP
2.36Crippen estimate
Polar surface area
71.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
6
Stereocentres
S, S, R, Sin SMILES atom order

Identifiers

CAS number
118457-14-0
SMILES
O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
InChIKey
KOHIRBRYDXPAMZ-BAICYHKCNA-N
InChI
InChI=1/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/s2

Weigh it out

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

Names and synonyms

11 names
  • 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, (αR,α′R,2R,2′S)-rel-
  • 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, [2R*[R*[R*(S*)]]]-(±)-
  • Rel-(αR,α′R,2R,2′S)-α,α′-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]
  • Dl-Nebivolol
  • (±)-Nebivolol
  • R 065824
  • 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, [2R*[R*[R*(S*)]]]-
  • Nobiten
  • (±)-[2R*(1S*5S*(S*))]-α,α′-[Iminobis(methylene)bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol)
  • Bystolic
  • Vasoxen

Work with Nebivolol

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

Nebilet152520-56-493 % similar 6-Fluoro-2-(oxiran-2-yl)chroman99199-90-364 % similar 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid99199-60-749 % similar 5-Fluoro-2-methoxybenzeneacetic acid383134-85-831 % similar 2,5-Difluorobenzenemethanol75853-20-230 % similar Tavaborole174671-46-630 % similar

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

Same formula

α,Α′-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]99200-09-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook