(1R,9R)-11-[phenyl(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 186664
• Molecular Formular: C25H24N6O
• Molecular Mass: 424.49766
• Monoisotopic Mass: 424.20115942
• SMILES: c1(n(nnn1)c1ccccc1)C(N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)c1ccccc1
• Canonical SMILES: O=c1cccc2n1C[C@@H]1CN(C[C@H]2C1)C(c1nnnn1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H24N6O/c32-23-13-7-12-22-20-14-18(16-30(22)23)15-29(17-20)24(19-8-3-1-4-9-19)25-26-27-28-31(25)21-10-5-2-6-11-21/h1-13,18,20,24H,14-17H2
• InChIKey: MTAIYTIOQSSQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-[phenyl(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-[phenyl(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164242574
• PubChem CID: 16396635

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.207515
• LogD (pH = 7.4): 2.6758509
• Log P: 2.8746877
• Molar Refractivity: 127.4554 cm^3
• Polarizability: 47.417965 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds