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

CAS: 125743-80-8

Formula: C22H24ClFN2O2

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

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

InChI: InChI=1/C22H24ClFN2O2/c1-2-28-21(27)26-12-9-17(10-13-26)22(24)19-8-7-18(23)14-16(19)6-5-15-4-3-11-25-20(15)22/h3-4,7-8,11,14,17H,2,5-6,9-10,12-13H2,1H3

Composition: C (65.59%), H (6.00%), Cl (8.80%), F (4.72%), N (6.95%), O (7.94%)

Molar Mass: 402.89

Atom Count: 52

Heavy Atom Count: 28

Properties

Properties

Common Names	11-fluoro dihydroloratadine
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	402.1510339
Formal Charge	0
FSP3	0.45
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	OVPFJWGOZPZTKG-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	107.02
Topological Polar Surface Area	42.43
Polarizability	41.14
Ring Count	4
Rotatable Bond Count	3

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