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

• ChemBase ID: 223012
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c1(c(nc(o1)c1ccccc1)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)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c26-15-21-25(30-24(27-21)17-7-2-1-3-8-17)29-12-6-9-18-13-19-14-20(23(18)29)16-28-11-5-4-10-22(19)28/h1-3,7-8,13,19-20,22-23H,4-6,9-12,14,16H2/t19-,20+,22+,23+/m0/s1
• InChIKey: GWGFHCVZJVRWTA-KKSHJYNMSA-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-phenyl-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-phenyl-1,3-oxazole-4-carbonitrile

Database IDs

• PubChem SID: 164278922
• PubChem CID: 45490636

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.896389
• LogD (pH = 7.4): 2.323435
• Log P: 4.222444
• Molar Refractivity: 128.0082 cm^3
• Polarizability: 45.56434 Å^3
• Polar Surface Area: 56.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds