4-[[(2R)-6-[(1S)-1-azaniumylpropyl]-2-methyl-3-oxidanylidene-1,4-benzoxazin-4-yl]methyl]benzoate

Systemtic Name: 4-[[(2R)-6-[(1S)-1-azaniumylpropyl]-2-methyl-3-oxidanylidene-1,4-benzoxazin-4-yl]methyl]benzoate Openeye Name: 4-[[(2R)-6-[(1S)-1-azaniumylpropyl]-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]benzoate CAS Name: 4-[[(2R)-6-[(1S)-1-ammoniopropyl]-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]benzoate IUPAC Name: 4-[[(2R)-6-[(1S)-1-azaniumylpropyl]-2-methyl-3-oxo-1,4-benzoxazin-4-yl]methyl]benzoate Traditional Name: 4-[[(2R)-6-[(1S)-1-ammoniopropyl]-3-keto-2-methyl-1,4-benzoxazin-4-yl]methyl]benzoate Formula: C20H22N2O4 MolecularWeight: 354.39968

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC2=C(C=C1)OC(C(=O)N2CC3=CC=C(C=C3)C(=O)[O-])C)[NH3+]

Isomeric SMILES

CC[C@@H](C1=CC2=C(C=C1)O[C@@H](C(=O)N2CC3=CC=C(C=C3)C(=O)[O-])C)[NH3+]

InChI

InChI=1S/C20H22N2O4/c1-3-16(21)15-8-9-18-17(10-15)22(19(23)12(2)26-18)11-13-4-6-14(7-5-13)20(24)25/h4-10,12,16H,3,11,21H2,1-2H3,(H,24,25)/t12-,16+/m1/s1