9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 216997
• Molecular Formular: C23H14N2O2
• Molecular Mass: 350.36946
• Monoisotopic Mass: 350.1055277
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(c1oc(cc1)C)cn4)cccc3
• Canonical SMILES: Cc1ccc(o1)c1cnc2c3c1c1ccccc1n3c(=O)c1c2cccc1
• InChI: InChI=1S/C23H14N2O2/c1-13-10-11-19(27-13)17-12-24-21-14-6-2-3-7-15(14)23(26)25-18-9-5-4-8-16(18)20(17)22(21)25/h2-12H,1H3
• InChIKey: OANRQQKRJOFZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164272907
• PubChem CID: 8016477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.013879
• LogD (pH = 7.4): 4.0140576
• Log P: 4.01406
• Molar Refractivity: 102.6391 cm^3
• Polarizability: 44.09069 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds