5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile

• ChemBase ID: 222926
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(c(nc(o1)c1occc1)C#N)N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1
• Canonical SMILES: N#Cc1nc(oc1N1CCCC2=C[C@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)c1ccco1
• InChI: InChI=1S/C23H26N4O2/c24-13-18-23(29-22(25-18)20-7-4-10-28-20)27-9-3-5-15-11-16-12-17(21(15)27)14-26-8-2-1-6-19(16)26/h4,7,10-11,16-17,19,21H,1-3,5-6,8-9,12,14H2/t16-,17+,19+,21+/m0/s1
• InChIKey: CMCBJQJJTLQNTB-GMLUQMLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile

Database IDs

• PubChem SID: 164278836
• PubChem CID: 45490575

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.035316437
• LogD (pH = 7.4): 1.406603
• Log P: 3.2826908
• Molar Refractivity: 120.3991 cm^3
• Polarizability: 42.437954 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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