(12S)-13-acetyl-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraen-8-one

• ChemBase ID: 185341
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c12n3c4c(c(=O)c1CC[C@@H]2N(C(=O)C)CC3)cc(cc4)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c1c3n2CCN([C@H]3CC1)C(=O)C
• InChI: InChI=1S/C17H18N2O2/c1-10-3-5-14-13(9-10)17(21)12-4-6-15-16(12)19(14)8-7-18(15)11(2)20/h3,5,9,15H,4,6-8H2,1-2H3/t15-/m0/s1
• InChIKey: FMXVYDSBPBRKBI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-13-acetyl-5-methyl-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraen-8-one
• IUPAC Traditional name: (12S)-13-acetyl-5-methyl-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraen-8-one

Database IDs

• PubChem SID: 164241251
• PubChem CID: 738176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6449146
• LogD (pH = 7.4): 1.6449157
• Log P: 1.6449157
• Molar Refractivity: 82.5832 cm^3
• Polarizability: 30.476454 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds