1,14-diethyl-3,12-diazatetracyclo[10.3.1.13,14.05,10]heptadeca-5,7,9-triene-4,11,15-trione

• ChemBase ID: 188822
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C12(C(=O)C3(CN(C(=O)c4c(C(=O)N(C1)C3)cccc4)C2)CC)CC
• Canonical SMILES: CCC12CN3CC(C2=O)(CN(C1)C(=O)c1c(C3=O)cccc1)CC
• InChI: InChI=1S/C19H22N2O3/c1-3-18-9-20-11-19(4-2,17(18)24)12-21(10-18)16(23)14-8-6-5-7-13(14)15(20)22/h5-8H,3-4,9-12H2,1-2H3
• InChIKey: AGHOSPMNWRCWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,14-diethyl-3,12-diazatetracyclo[10.3.1.1^3,^1^4.0^5,^1^0]heptadeca-5,7,9-triene-4,11,15-trione
• IUPAC Traditional name: 1,14-diethyl-3,12-diazatetracyclo[10.3.1.1^3,^1^4.0^5,^1^0]heptadeca-5,7,9-triene-4,11,15-trione

Database IDs

• PubChem SID: 164244732
• PubChem CID: 751712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1149397
• LogD (pH = 7.4): 2.1149442
• Log P: 2.1149442
• Molar Refractivity: 90.6568 cm^3
• Polarizability: 34.157825 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds