ethyl 4-{13-chloro-2-hydroxy-4-azatricyclo[9.4.0.0³,?]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}piperidine-1-carboxylate

ethyl 4-{13-chloro-2-hydroxy-4-azatricyclo[9.4.0.0³,?]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}piperidine-1-carboxylate

CAS: 133284-74-9

Formula: C22H25ClN2O3

SMILES: CCOC(=O)N1CCC(CC1)C1(O)C2=CC=C(Cl)C=C2CCC2=C1N=CC=C2

IUPAC: ethyl 4-{13-chloro-2-hydroxy-4-azatricyclo[9.4.0.0³,?]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}piperidine-1-carboxylate

InChI: InChI=1/C22H25ClN2O3/c1-2-28-21(26)25-12-9-17(10-13-25)22(27)19-8-7-18(23)14-16(19)6-5-15-4-3-11-24-20(15)22/h3-4,7-8,11,14,17,27H,2,5-6,9-10,12-13H2,1H3

Composition: C (65.91%), H (6.29%), Cl (8.84%), N (6.99%), O (11.97%)

Molar Mass: 400.9

Atom Count: 53

Heavy Atom Count: 28

Properties

Properties

Common Names	11-hydroxy dihydro loratadine
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	400.1553704
Formal Charge	0
FSP3	0.45
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	WVWGYTXDYNKXEY-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	108.72
Topological Polar Surface Area	62.66
Polarizability	42.05
Ring Count	4
Rotatable Bond Count	3

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