ethynyl 3-[8-(4-carbamimidoylphenyl)-6-oxidanylidene-1,2-benzodiazepin-5-yl]propanoate

Systemtic Name: ethynyl 3-[8-(4-carbamimidoylphenyl)-6-oxidanylidene-1,2-benzodiazepin-5-yl]propanoate Openeye Name: ethynyl 3-[8-(4-carbamimidoylphenyl)-6-oxo-1,2-benzodiazepin-5-yl]propanoate CAS Name: 3-[8-(4-carbamimidoylphenyl)-6-oxo-1,2-benzodiazepin-5-yl]propanoic acid ethynyl ester IUPAC Name: ethynyl 3-[8-(4-carbamimidoylphenyl)-6-oxo-1,2-benzodiazepin-5-yl]propanoate Traditional Name: 3-[8-(4-amidinophenyl)-6-keto-1,2-benzodiazepin-5-yl]propionic acid ethynyl ester Formula: C21H16N4O3 MolecularWeight: 372.37674

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Descriptors Computed from Structure

Canonical SMILES:

C#COC(=O)CCC1=C2C(=CC(=CC2=O)C3=CC=C(C=C3)C(=N)N)N=NC=C1

Isomeric SMILES

C#COC(=O)CCC1=C2C(=CC(=CC2=O)C3=CC=C(C=C3)C(=N)N)N=NC=C1

InChI

InChI=1S/C21H16N4O3/c1-2-28-19(27)8-7-14-9-10-24-25-17-11-16(12-18(26)20(14)17)13-3-5-15(6-4-13)21(22)23/h1,3-6,9-12H,7-8H2,(H3,22,23)