(8E)-8-(hydroxyimino)-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-trien-6-one hydrochloride

• ChemBase ID: 186462
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: C12=C(N3C(c4n(ccc4)CC3)C/C/1=N\O)CC(CC2=O)(C)C.Cl
• Canonical SMILES: O/N=C/1\CC2N(C3=C1C(=O)CC(C3)(C)C)CCn1c2ccc1.Cl
• InChI: InChI=1S/C17H21N3O2.ClH/c1-17(2)9-14-16(15(21)10-17)11(18-22)8-13-12-4-3-5-19(12)6-7-20(13)14;/h3-5,13,22H,6-10H2,1-2H3;1H/b18-11+
• InChIKey: HCPVMRCFDWWIHK-NWBUNABESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E)-8-(hydroxyimino)-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),11,13-trien-6-one hydrochloride
• IUPAC Traditional name: (8E)-8-(hydroxyimino)-4,4-dimethyl-1,15-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),11,13-trien-6-one hydrochloride

Database IDs

• PubChem SID: 164242372
• PubChem CID: 52993463

CALCULATED PROPERTIES

• Acid pKa: 10.939153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0499778
• LogD (pH = 7.4): 2.124574
• Log P: 2.1257436
• Molar Refractivity: 85.5717 cm^3
• Polarizability: 32.09771 Å^3
• Polar Surface Area: 57.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds