11-(propan-2-yloxy)-10-oxa-1-azatetracyclo[10.2.2.02,11.04,9]hexadeca-2,4(9),5,7-tetraene

• ChemBase ID: 186309
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: C12(C(=Cc3c(O1)cccc3)N1CC[C@@H]2CC1)OC(C)C
• Canonical SMILES: CC(OC12Oc3ccccc3C=C2N2CC[C@@H]1CC2)C
• InChI: InChI=1S/C17H21NO2/c1-12(2)19-17-14-7-9-18(10-8-14)16(17)11-13-5-3-4-6-15(13)20-17/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: AGPFCNAJUQHHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(propan-2-yloxy)-10-oxa-1-azatetracyclo[10.2.2.0^2,^1^1.0^4,^9]hexadeca-2,4(9),5,7-tetraene
• IUPAC Traditional name: (12s)-11-isopropoxy-10-oxa-1-azatetracyclo[10.2.2.0^2,^1^1.0^4,^9]hexadeca-2,4(9),5,7-tetraene

Database IDs

• PubChem SID: 164242219
• PubChem CID: 648767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5524324
• LogD (pH = 7.4): 2.9788103
• Log P: 3.1537971
• Molar Refractivity: 80.4058 cm^3
• Polarizability: 30.73269 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds