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

• ChemBase ID: 185736
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n12c([C@@H]3CN(C(=O)CCn4c(=O)oc5c4cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c25-19(8-9-23-17-4-1-2-6-18(17)28-21(23)27)22-11-14-10-15(13-22)16-5-3-7-20(26)24(16)12-14/h1-7,14-15H,8-13H2
• InChIKey: HOHKGDSNDGXJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241646
• PubChem CID: 7077195

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4641223
• LogD (pH = 7.4): 0.4641231
• Log P: 0.4641231
• Molar Refractivity: 104.0146 cm^3
• Polarizability: 38.87259 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds