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

• ChemBase ID: 183365
• Molecular Formular: C22H22N2O
• Molecular Mass: 330.42288
• Monoisotopic Mass: 330.17321333
• SMILES: c12n3c4c(c1CCC[C@@H]2N(C(=O)c1ccccc1)CC3)cc(cc4)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCC[C@H]3c1n2CCN3C(=O)c1ccccc1
• InChI: InChI=1S/C22H22N2O/c1-15-10-11-19-18(14-15)17-8-5-9-20-21(17)23(19)12-13-24(20)22(25)16-6-3-2-4-7-16/h2-4,6-7,10-11,14,20H,5,8-9,12-13H2,1H3/t20-/m0/s1
• InChIKey: GZXAOPQXHYOCQM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-4-benzoyl-12-methyl-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-methyl-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: 164239275
• PubChem CID: 794001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.568839
• LogD (pH = 7.4): 4.56884
• Log P: 4.56884
• Molar Refractivity: 100.6571 cm^3
• Polarizability: 39.28092 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds