(1R,9S)-11-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 209427
• Molecular Formular: C19H19N3O5S
• Molecular Mass: 401.43626
• Monoisotopic Mass: 401.10454172
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1cc2oc(=O)n(c2cc1)C
• Canonical SMILES: O=c1cccc2n1C[C@@H]1C[C@H]2CN(C1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C19H19N3O5S/c1-20-16-6-5-14(8-17(16)27-19(20)24)28(25,26)21-9-12-7-13(11-21)15-3-2-4-18(23)22(15)10-12/h2-6,8,12-13H,7,9-11H2,1H3
• InChIKey: XIUHMLIVDCXHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-(3-methyl-2-oxo-1,3-benzoxazol-6-ylsulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164265337
• PubChem CID: 1786579

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.16210043
• LogD (pH = 7.4): 0.16210045
• Log P: 0.16210045
• Molar Refractivity: 103.5663 cm^3
• Polarizability: 39.313946 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds