5-(4-butoxyphenyl)-7-propan-2-yl-2-pyridin-3-yl-4H-1,3,4-benzotriazepine

Systemtic Name: 5-(4-butoxyphenyl)-7-propan-2-yl-2-pyridin-3-yl-4H-1,3,4-benzotriazepine Openeye Name: 5-(4-butoxyphenyl)-7-isopropyl-2-(3-pyridyl)-4H-1,3,4-benzotriazepine CAS Name: 5-(4-butoxyphenyl)-7-propan-2-yl-2-(3-pyridinyl)-4H-1,3,4-benzotriazepine IUPAC Name: 5-(4-butoxyphenyl)-7-propan-2-yl-2-pyridin-3-yl-4H-1,3,4-benzotriazepine Traditional Name: 5-(4-butoxyphenyl)-7-isopropyl-2-(3-pyridyl)-4H-1,3,4-benzotriazepine Formula: C26H28N4O MolecularWeight: 412.52672

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C2=C3C=C(C=CC3=NC(=NN2)C4=CN=CC=C4)C(C)C

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C2=C3C=C(C=CC3=NC(=NN2)C4=CN=CC=C4)C(C)C

InChI

InChI=1S/C26H28N4O/c1-4-5-15-31-22-11-8-19(9-12-22)25-23-16-20(18(2)3)10-13-24(23)28-26(30-29-25)21-7-6-14-27-17-21/h6-14,16-18,29H,4-5,15H2,1-3H3