(1S,9R)-11-({5,5-dimethyl-4-oxo-3H,4H,5H,6H-benzo[h]quinazolin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227423
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: c12c(nc([nH]c1=O)CN1C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C1)c1c(CC2(C)C)cccc1
• Canonical SMILES: O=c1[nH]c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)nc2c1C(C)(C)Cc1c2cccc1
• InChI: InChI=1S/C26H28N4O2/c1-26(2)11-17-6-3-4-7-19(17)24-23(26)25(32)28-21(27-24)15-29-12-16-10-18(14-29)20-8-5-9-22(31)30(20)13-16/h3-9,16,18H,10-15H2,1-2H3,(H,27,28,32)
• InChIKey: SLGXSNNENSNSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({5,5-dimethyl-4-oxo-3H,4H,5H,6H-benzo[h]quinazolin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-({5,5-dimethyl-4-oxo-3H,6H-benzo[h]quinazolin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283333
• PubChem CID: 71754551

CALCULATED PROPERTIES

• Acid pKa: 11.311426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23512028
• LogD (pH = 7.4): 1.5119746
• Log P: 1.6256561
• Molar Refractivity: 127.3165 cm^3
• Polarizability: 47.448296 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds