3-[7-(6-azanylhexyl)-1-(4-methoxyphenyl)-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-[7-(6-azanylhexyl)-1-(4-methoxyphenyl)-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-[7-(6-aminohexyl)-1-(4-methoxyphenyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 3-[7-(6-aminohexyl)-1-(4-methoxyphenyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 3-[7-(6-aminohexyl)-1-(4-methoxyphenyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 3-[7-(6-aminohexyl)-2,5-diketo-1-(4-methoxyphenyl)-3H-1,4-benzodiazepin-4-yl]propionic acid; 2,2,2-trifluoroacetic acid Formula: C27H32F3N3O7 MolecularWeight: 567.55409

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C(=O)CN(C(=O)C3=C2C=CC(=C3)CCCCCCN)CCC(=O)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

COC1=CC=C(C=C1)N2C(=O)CN(C(=O)C3=C2C=CC(=C3)CCCCCCN)CCC(=O)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C25H31N3O5.C2HF3O2/c1-33-20-10-8-19(9-11-20)28-22-12-7-18(6-4-2-3-5-14-26)16-21(22)25(32)27(17-23(28)29)15-13-24(30)31;3-2(4,5)1(6)7/h7-12,16H,2-6,13-15,17,26H2,1H3,(H,30,31);(H,6,7)