phenyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

• ChemBase ID: 204085
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: n12c([C@@H]3CN(C(=O)Oc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Oc1ccccc1
• InChI: InChI=1S/C18H18N2O3/c21-17-8-4-7-16-14-9-13(11-20(16)17)10-19(12-14)18(22)23-15-5-2-1-3-6-15/h1-8,13-14H,9-12H2
• InChIKey: NNZXKQPJBRHBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxylate
• IUPAC Traditional name: phenyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxylate

Database IDs

• PubChem SID: 164259995
• PubChem CID: 1767726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6073382
• LogD (pH = 7.4): 1.6073383
• Log P: 1.6073383
• Molar Refractivity: 87.8954 cm^3
• Polarizability: 32.852272 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds