1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl]ethan-1-one

• ChemBase ID: 185312
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: c12n3c4c(c1CCC[C@@H]2N(C(=O)C)CC3)cc(cc4)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCC[C@H]3c1n2CCN3C(=O)C
• InChI: InChI=1S/C17H20N2O/c1-11-6-7-15-14(10-11)13-4-3-5-16-17(13)19(15)9-8-18(16)12(2)20/h6-7,10,16H,3-5,8-9H2,1-2H3/t16-/m0/s1
• InChIKey: TVYGDDMZPBKRPM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl]ethanone

Database IDs

• PubChem SID: 164241222
• PubChem CID: 724786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.714665
• LogD (pH = 7.4): 2.7146654
• Log P: 2.7146654
• Molar Refractivity: 79.9866 cm^3
• Polarizability: 31.721355 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds