2-(2-chloranyl-6-fluoranyl-phenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)azepan-1-yl]ethanone

Systemtic Name: 2-(2-chloranyl-6-fluoranyl-phenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)azepan-1-yl]ethanone Openeye Name: 2-(2-chloro-6-fluoro-phenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)azepan-1-yl]ethanone CAS Name: 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexyl-1-piperazinyl)ethyl]-3-(3,4-diethoxyphenyl)-1-azepanyl]ethanone IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)azepan-1-yl]ethanone Traditional Name: 2-(2-chloro-6-fluoro-phenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazino)ethyl]-3-(3,4-diethoxyphenyl)azepan-1-yl]ethanone Formula: C36H51ClFN3O3 MolecularWeight: 628.259843

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C2(CCCCN(C2)C(=O)CC3=C(C=CC=C3Cl)F)CCN4CCN(CC4)C5CCCCC5)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)[C@]2(CCCCN(C2)C(=O)CC3=C(C=CC=C3Cl)F)CCN4CCN(CC4)C5CCCCC5)OCC

InChI

InChI=1S/C36H51ClFN3O3/c1-3-43-33-16-15-28(25-34(33)44-4-2)36(18-20-39-21-23-40(24-22-39)29-11-6-5-7-12-29)17-8-9-19-41(27-36)35(42)26-30-31(37)13-10-14-32(30)38/h10,13-16,25,29H,3-9,11-12,17-24,26-27H2,1-2H3/t36-/m1/s1