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

• ChemBase ID: 227944
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C17H19N3O3/c1-10-16(11(2)23-18-10)17(22)19-7-12-6-13(9-19)14-4-3-5-15(21)20(14)8-12/h3-5,12-13H,6-9H2,1-2H3
• InChIKey: ARJYINJNAIQBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283854
• PubChem CID: 71755064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.12026965
• LogD (pH = 7.4): -0.12026013
• Log P: -0.12026
• Molar Refractivity: 88.3479 cm^3
• Polarizability: 31.528921 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds