Isoloratadine
C₂₂H₂₃ClN₂O₂·382.900 g/mol·CID 59047051
IUPAC: ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
Also known as: Iso Loratadine, 170727-59-0, UNII-YK67152G1K, YK67152G1K, Loratadine specified impurity E [EP] (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
382.900g/mol
Exact Mass
382.144806Da
Monoisotopic Mass
382.144806Da
XLogP
4.0
Polar Surface Area
42.4Ų
Complexity
567
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
3
Heavy Atoms
27
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 382.9 g/mol
MW ≤ 500
✓ 4.0
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Hazards
H413May cause long lasting harmful effects to aquatic life
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-9,11,14,20H,2,5-6,10,12-13H2,1H3
Isomers8 compounds with formula C₂₂H₂₃ClN₂O₂
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 3957 · 382.9 g/mol
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 122199179 · 382.9 g/mol
2-[2-[(benzylamino)methyl]phenoxy]-N-phenylacetamide;hydrochloride
CID 2962532 · 382.9 g/mol
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-naphthalen-2-ylcarbamate
CID 11653844 · 382.9 g/mol
6-(6-aminohexyl)indeno[1,2-c]isoquinoline-5,11-dione;hydrochloride
CID 16221320 · 382.9 g/mol
3-chloro-N-cyclopropyl-5-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylbenzamide
CID 44479929 · 382.9 g/mol
6-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 135444669 · 382.9 g/mol
2-[[2-(4-chlorophenyl)-6-methoxyquinolin-8-yl]amino]cyclohexan-1-ol
CID 289745 · 382.9 g/mol