(1S,9R)-11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 182622
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: n12c([C@@H]3CN(C(=O)C(c4ccccc4)CC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-2-18(16-7-4-3-5-8-16)21(25)22-12-15-11-17(14-22)19-9-6-10-20(24)23(19)13-15/h3-10,15,17-18H,2,11-14H2,1H3/t15-,17+,18?/m1/s1
• InChIKey: VBXUEFAIPJPNBO-OEQNEYKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164238532
• PubChem CID: 16395489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1519828
• LogD (pH = 7.4): 2.1519835
• Log P: 2.1519835
• Molar Refractivity: 100.3916 cm^3
• Polarizability: 37.698048 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds