10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 34739
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: C1(=Nc2c(Oc3c1cccc3)cccc2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)C1=Nc2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C17H17N3O/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
• InChIKey: KVGUXITYUGRGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene; 10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: 10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene; 10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: 11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine; 11-Piperazin-1-yldibenzo[b,f][1,4]oxazepine

Database IDs

• MDL Number: MFCD07636844
• PubChem SID: 160998046
• PubChem CID: 7061874

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5077092
• LogD (pH = 7.4): 1.0381559
• Log P: 2.4735098
• Molar Refractivity: 85.0116 cm^3
• Polarizability: 31.771914 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false