(5S)-1-(phenylmethyl)-5-(4-quinazolin-4-ylpiperazin-1-ium-1-yl)azepan-2-one

Systemtic Name: (5S)-1-(phenylmethyl)-5-(4-quinazolin-4-ylpiperazin-1-ium-1-yl)azepan-2-one Openeye Name: (5S)-1-benzyl-5-(4-quinazolin-4-ylpiperazin-1-ium-1-yl)azepan-2-one CAS Name: (5S)-1-(phenylmethyl)-5-[4-(4-quinazolinyl)-1-piperazin-1-iumyl]-2-azepanone IUPAC Name: (5S)-1-benzyl-5-(4-quinazolin-4-ylpiperazin-1-ium-1-yl)azepan-2-one Traditional Name: (5S)-1-benzyl-5-(4-quinazolin-4-ylpiperazin-1-ium-1-yl)azepan-2-one Formula: C25H30N5O+ MolecularWeight: 416.5386

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)N(CCC1[NH+]2CCN(CC2)C3=NC=NC4=CC=CC=C43)CC5=CC=CC=C5

Isomeric SMILES

C1CC(=O)N(CC[C@H]1[NH+]2CCN(CC2)C3=NC=NC4=CC=CC=C43)CC5=CC=CC=C5

InChI

InChI=1S/C25H29N5O/c31-24-11-10-21(12-13-30(24)18-20-6-2-1-3-7-20)28-14-16-29(17-15-28)25-22-8-4-5-9-23(22)26-19-27-25/h1-9,19,21H,10-18H2/p+1/t21-/m0/s1