13-methyl-7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one

• ChemBase ID: 220369
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12c(c3c(o1)nc(c1c3CCC1)CC(C)C)ncn(c2=O)C
• Canonical SMILES: CC(Cc1nc2oc3c(c2c2c1CCC2)ncn(c3=O)C)C
• InChI: InChI=1S/C17H19N3O2/c1-9(2)7-12-10-5-4-6-11(10)13-14-15(22-16(13)19-12)17(21)20(3)8-18-14/h8-9H,4-7H2,1-3H3
• InChIKey: RUYRYVHMIWPKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-methyl-7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-1,6,8,11(16),14-pentaen-12-one
• IUPAC Traditional name: 13-methyl-7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-1,6,8,11(16),14-pentaen-12-one

Database IDs

• PubChem SID: 164276279
• PubChem CID: 17572186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7485063
• LogD (pH = 7.4): 2.7485113
• Log P: 2.7485113
• Molar Refractivity: 85.5596 cm^3
• Polarizability: 31.58796 Å^3
• Polar Surface Area: 58.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds