(12R)-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

• ChemBase ID: 306290
• Molecular Formular: C18H13N3O2
• Molecular Mass: 303.31472
• Monoisotopic Mass: 303.10077667
• SMILES: c1ccc2c(c1)c1c([nH]2)c2n([C@@H](C1)O)c(=O)c1c(n2)cccc1
• Canonical SMILES: O[C@@H]1Cc2c3ccccc3[nH]c2c2n1c(=O)c1ccccc1n2
• InChI: InChI=1S/C18H13N3O2/c22-15-9-12-10-5-1-3-7-13(10)19-16(12)17-20-14-8-4-2-6-11(14)18(23)21(15)17/h1-8,15,19,22H,9H2/t15-/m1/s1
• InChIKey: DPDVXGJNOSVWGA-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• IUPAC Traditional name: (12R)-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• Synonyms: 7β-Hydroxyrutaecarpine

Database IDs

• CAS Number: 163815-35-8

CALCULATED PROPERTIES

• Acid pKa: 12.994513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.316737
• LogD (pH = 7.4): 2.3170125
• Log P: 2.3170173
• Molar Refractivity: 88.371 cm^3
• Polarizability: 33.336956 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown powder

Product Information

• Purity: 97.5