10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene

• ChemBase ID: 184020
• Molecular Formular: C18H20N2
• Molecular Mass: 264.3648
• Monoisotopic Mass: 264.16264865
• SMILES: c12c(c3c([nH]1)cccc3)CCN1C2C2C(C1)CC=CC2
• Canonical SMILES: C1=CCC2C(C1)CN1C2c2[nH]c3c(c2CC1)cccc3
• InChI: InChI=1S/C18H20N2/c1-2-6-13-12(5-1)11-20-10-9-15-14-7-3-4-8-16(14)19-17(15)18(13)20/h1-4,7-8,12-13,18-19H,5-6,9-11H2
• InChIKey: OUQFYCOJMMHQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaene
• IUPAC Traditional name: 10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaene

Database IDs

• PubChem SID: 164239930
• PubChem CID: 3712391

CALCULATED PROPERTIES

• Acid pKa: 16.368698
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.10679351
• LogD (pH = 7.4): 1.2943206
• Log P: 3.232294
• Molar Refractivity: 83.5451 cm^3
• Polarizability: 33.070145 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds