7-[[3-(1-adamantyl)-4-methoxy-phenyl]-chloranyl-methyl]-7-azabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate

Systemtic Name: 7-[[3-(1-adamantyl)-4-methoxy-phenyl]-chloranyl-methyl]-7-azabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate Openeye Name: 7-[[3-(1-adamantyl)-4-methoxy-phenyl]-chloro-methyl]-7-azabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate CAS Name: 7-[[3-(1-adamantyl)-4-methoxyphenyl]-chloromethyl]-7-azabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate IUPAC Name: 7-[[3-(1-adamantyl)-4-methoxyphenyl]-chloromethyl]-7-azabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate Traditional Name: 7-[[3-(1-adamantyl)-4-methoxy-phenyl]-chloro-methyl]-7-azabicyclo[4.1.0]hepta-1,3,5-triene-5-carboxylate Formula: C25H25ClNO3- MolecularWeight: 422.9239

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(N2C3=CC=CC(=C32)C(=O)[O-])Cl)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

COC1=C(C=C(C=C1)C(N2C3=CC=CC(=C32)C(=O)[O-])Cl)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C25H26ClNO3/c1-30-21-6-5-17(23(26)27-20-4-2-3-18(22(20)27)24(28)29)10-19(21)25-11-14-7-15(12-25)9-16(8-14)13-25/h2-6,10,14-16,23H,7-9,11-13H2,1H3,(H,28,29)/p-1