2-chloro-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 191549
• Molecular Formular: C21H17ClN2O3
• Molecular Mass: 380.82428
• Monoisotopic Mass: 380.09277009
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)Cl)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C1C(=C(N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)c2c1cccc2)Cl
• InChI: InChI=1S/C21H17ClN2O3/c22-18-19(21(27)15-5-2-1-4-14(15)20(18)26)23-9-12-8-13(11-23)16-6-3-7-17(25)24(16)10-12/h1-7,12-13H,8-11H2/t12?,13-/m0/s1
• InChIKey: MVXIDXMBQSPIHU-ABLWVSNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-chloro-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]naphthalene-1,4-dione

Database IDs

• PubChem SID: 164247459
• PubChem CID: 7079490

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.456083
• LogD (pH = 7.4): 1.4560848
• Log P: 1.4560848
• Molar Refractivity: 106.9036 cm^3
• Polarizability: 38.628403 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds