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

• ChemBase ID: 227336
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n12c([C@@H]3CN(CC(=O)c4cc5N(C(=O)COc5cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccc2c(c1)N(C)C(=O)CO2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O4/c1-23-18-8-15(5-6-20(18)29-13-22(23)28)19(26)12-24-9-14-7-16(11-24)17-3-2-4-21(27)25(17)10-14/h2-6,8,14,16H,7,9-13H2,1H3
• InChIKey: NZAWQCXDHMTVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283246
• PubChem CID: 71754464

CALCULATED PROPERTIES

• Acid pKa: 17.100245
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2492766
• LogD (pH = 7.4): -0.099153504
• Log P: -0.019149119
• Molar Refractivity: 110.0077 cm^3
• Polarizability: 41.074154 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds