4-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3H-1,3-benzoxazol-2-one hydrate

Systemtic Name: 4-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3H-1,3-benzoxazol-2-one hydrate Openeye Name: 4-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3H-1,3-benzoxazol-2-one hydrate CAS Name: 4-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3H-1,3-benzoxazol-2-one hydrate IUPAC Name: 4-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3H-1,3-benzoxazol-2-one hydrate Traditional Name: 4-[3-(1H-1,2-benzodiazepin-8-yl)prop-2-ynyl]-3H-1,3-benzoxazol-2-one hydrate Formula: C19H15N3O3 MolecularWeight: 333.3407

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C2C(=C1)OC(=O)N2)CC#CC3=CC4=C(C=CC=NN4)C=C3.O

Isomeric SMILES

C1=CC(=C2C(=C1)OC(=O)N2)CC#CC3=CC4=C(C=CC=NN4)C=C3.O

InChI

InChI=1S/C19H13N3O2.H2O/c23-19-21-18-15(6-2-8-17(18)24-19)5-1-4-13-9-10-14-7-3-11-20-22-16(14)12-13;/h2-3,6-12,22H,5H2,(H,21,23);1H2