(1R,9S)-11-{2-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaen-3-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 188369
• Molecular Formular: C22H19N3O
• Molecular Mass: 341.40576
• Monoisotopic Mass: 341.15281224
• SMILES: C1(=Nc2c3c1cccc3ccc2)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)C1=Nc2c3c1cccc3ccc2
• InChI: InChI=1S/C22H19N3O/c26-20-9-3-8-19-16-10-14(12-25(19)20)11-24(13-16)22-17-6-1-4-15-5-2-7-18(23-22)21(15)17/h1-9,14,16H,10-13H2
• InChIKey: GMCFBMGGUXGXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-{2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),2,4(12),5,7,9-hexaen-3-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-{2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),2,4(12),5,7,9-hexaen-3-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164244279
• PubChem CID: 904209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4088192
• LogD (pH = 7.4): 2.4116168
• Log P: 2.4116526
• Molar Refractivity: 106.7005 cm^3
• Polarizability: 39.608875 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds