methyl 2-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methyl]-4-oxidanylidene-1H-quinazoline-7-carboxylate

Systemtic Name: methyl 2-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methyl]-4-oxidanylidene-1H-quinazoline-7-carboxylate Openeye Name: methyl 2-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methyl]-4-oxo-1H-quinazoline-7-carboxylate CAS Name: 2-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methyl]-4-oxo-1H-quinazoline-7-carboxylic acid methyl ester IUPAC Name: methyl 2-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methyl]-4-oxo-1H-quinazoline-7-carboxylate Traditional Name: 2-[[4-(4-fluorobenzyl)-1,4-diazepan-4-ium-1-yl]methyl]-4-keto-1H-quinazoline-7-carboxylic acid methyl ester Formula: C23H26FN4O3+ MolecularWeight: 425.475943

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=O)N=C(N2)CN3CCC[NH+](CC3)CC4=CC=C(C=C4)F

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=O)N=C(N2)CN3CCC[NH+](CC3)CC4=CC=C(C=C4)F

InChI

InChI=1S/C23H25FN4O3/c1-31-23(30)17-5-8-19-20(13-17)25-21(26-22(19)29)15-28-10-2-9-27(11-12-28)14-16-3-6-18(24)7-4-16/h3-8,13H,2,9-12,14-15H2,1H3,(H,25,26,29)/p+1