Nevirapine

Synonyms: nevirapine, "Viramune", "Viramune XR", "11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one", "11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-B:2',3'-E][1,4]diazepin-6-one", "Nevirapine anhydrous", "11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one"

Source: Nevirapine is a well-known anti-retroviral drug used in the treatment of HIV-1 infection,

Identifiers:

IUPAC Name: 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CAS Number: 129618-40-2
PubChem ID: 4463
InChiKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
Canonical SMILES: CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4

Structural Properties:

Molecular Formula: C₁₅H₁₄N₄O
Molecular Weight: 266,300

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 4
Number of atoms different from hydrogen: 20

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3D structure (.sdf)
3D structure (.mol2)
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Evidence Supporting This Chemical as an Emerging Contaminant

Rimayi, C., Odusanya, D., Weiss, J. M., de Boer, J., & Chimuka, L. (2018). Contaminants of emerging concern in the Hartbeespoort Dam catchment and the uMngeni River estuary 2016 pollution incident, South Africa. Science of the Total Environment, 627, 1008-1017.

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2D-structure

3D-structure