(5S)-4-benzoyl-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene

• ChemBase ID: 184906
• Molecular Formular: C27H30N2O
• Molecular Mass: 398.5399
• Monoisotopic Mass: 398.23581359
• SMILES: c12n3c4c(c1CCC[C@@H]2N(C(=O)c1ccccc1)CC3)cc(cc4)C1CCCCC1
• Canonical SMILES: O=C(N1CCn2c3[C@@H]1CCCc3c1c2ccc(c1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C27H30N2O/c30-27(20-10-5-2-6-11-20)29-17-16-28-24-15-14-21(19-8-3-1-4-9-19)18-23(24)22-12-7-13-25(29)26(22)28/h2,5-6,10-11,14-15,18-19,25H,1,3-4,7-9,12-13,16-17H2/t25-/m0/s1
• InChIKey: QAOJJHOSMMIGFC-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-4-benzoyl-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene
• IUPAC Traditional name: (5S)-4-benzoyl-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene

Database IDs

• PubChem SID: 164240816
• PubChem CID: 1005172

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1704073
• LogD (pH = 7.4): 6.170408
• Log P: 6.170408
• Molar Refractivity: 121.8075 cm^3
• Polarizability: 47.77145 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds