(1R,9S)-11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 193180
• Molecular Formular: C20H18BrN3OS
• Molecular Mass: 428.34542
• Monoisotopic Mass: 427.03539521
• SMILES: c1(nc(cs1)c1ccc(cc1)Br)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H18BrN3OS/c21-16-6-4-14(5-7-16)17-12-26-20(22-17)23-9-13-8-15(11-23)18-2-1-3-19(25)24(18)10-13/h1-7,12-13,15H,8-11H2
• InChIKey: SYSFFDHXAMPRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164249090
• PubChem CID: 1792806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1390038
• LogD (pH = 7.4): 4.1391835
• Log P: 4.1391854
• Molar Refractivity: 109.7902 cm^3
• Polarizability: 41.68509 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds