1-[1-(4-{4-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]butanoyl}phenyl)-1,2,3,6-tetrahydropyridin-4-yl]-2,3-dihydro(4,5,6,7-2H4)-1H-1,3-benzodiazol-2-one

• ChemBase ID: 166299
• Molecular Formular: C34H34N6O3
• Molecular Mass: 574.67216
• Monoisotopic Mass: 574.26923898
• SMILES: c1ccc2c(c1)n(c(=O)[nH]2)C1=CCN(CC1)CCCC(=O)c1ccc(cc1)N1CCC(=CC1)n1c2c(cccc2)[nH]c1=O
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)CCCN1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C34H34N6O3/c41-32(10-5-19-37-20-15-26(16-21-37)39-30-8-3-1-6-28(30)35-33(39)42)24-11-13-25(14-12-24)38-22-17-27(18-23-38)40-31-9-4-2-7-29(31)36-34(40)43/h1-4,6-9,11-15,17H,5,10,16,18-23H2,(H,35,42)(H,36,43)
• InChIKey: RGLNQNYCUFRGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-{4-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]butanoyl}phenyl)-1,2,3,6-tetrahydropyridin-4-yl]-2,3-dihydro(4,5,6,7-^2H₄)-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[1-(4-{4-[4-(2-oxo-3H-1,3-benzodiazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]butanoyl}phenyl)-3,6-dihydro-2H-pyridin-4-yl](4,5,6,7-^2H₄)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-[4-[4-[4-(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydropyridin-1(2H)-yl]-1-oxobutyl]phenyl]-1,2,3,6-tetrahydro-4-pyridinyl]-1,3-dihydro-2H-benz-d4-imidazol-2-one; Droperidol Impurity E-d4; 4-Desfluoro-4-[4-(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydropyridin-1(2H)-yl] Droperidol-d4

Database IDs

• PubChem SID: 162260432
• PubChem CID: 71315676

CALCULATED PROPERTIES

• Acid pKa: 12.415277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5673594
• LogD (pH = 7.4): 3.8021069
• Log P: 3.9030902
• Molar Refractivity: 173.6862 cm^3
• Polarizability: 62.955044 Å^3
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D290062

A labelled impurity of Droperidol (D679500)