[(2R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,9,12,14-pentaen-4-yl]methanol

• ChemBase ID: 127240
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: OCC1=C[C@@H]2c3cccc4c3c(c[nH]4)C[C@H]2N(C1)C
• Canonical SMILES: OCC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1
• InChI: InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1
• InChIKey: DAVNRFCJMIONPO-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(16),3,9,12,14-pentaen-4-yl]methanol
• IUPAC Traditional name: elymoclavine
• Synonyms: Farinamycin; Elymoclavine

Database IDs

• CAS Number: 548-43-6
• PubChem SID: 162221561
• PubChem CID: 440904
• CHEMBL: 1928033
• Chemspider ID: 389734
• Wikipedia Title: Farinamycin; Elymoclavine

CALCULATED PROPERTIES

• Acid pKa: 15.115993
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9357522
• LogD (pH = 7.4): 0.8236973
• Log P: 1.4943058
• Molar Refractivity: 77.7823 cm^3
• Polarizability: 30.680538 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true