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

• ChemBase ID: 228125
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n12c([C@@H]3CN(CC(=O)c4cc5NC(=O)COc5cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H21N3O4/c25-18(14-4-5-19-16(7-14)22-20(26)12-28-19)11-23-8-13-6-15(10-23)17-2-1-3-21(27)24(17)9-13/h1-5,7,13,15H,6,8-12H2,(H,22,26)
• InChIKey: RPOPXSJHBBAGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284035
• PubChem CID: 71755242

CALCULATED PROPERTIES

• Acid pKa: 11.48577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.119823
• LogD (pH = 7.4): 0.035575096
• Log P: 0.11678481
• Molar Refractivity: 106.8918 cm^3
• Polarizability: 39.238632 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds