12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-3-one

• ChemBase ID: 185586
• Molecular Formular: C23H24N2O
• Molecular Mass: 344.44946
• Monoisotopic Mass: 344.1888634
• SMILES: c12n3c4c(c1CCCC2N(C(=O)C3)C(c1ccccc1)C)cc(cc4)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC3c1n2CC(=O)N3C(c1ccccc1)C
• InChI: InChI=1S/C23H24N2O/c1-15-11-12-20-19(13-15)18-9-6-10-21-23(18)24(20)14-22(26)25(21)16(2)17-7-4-3-5-8-17/h3-5,7-8,11-13,16,21H,6,9-10,14H2,1-2H3
• InChIKey: SVWIFMOPOCWQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-3-one
• IUPAC Traditional name: 12-methyl-4-(1-phenylethyl)-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-3-one

Database IDs

• PubChem SID: 164241496
• PubChem CID: 2831726

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7285676
• LogD (pH = 7.4): 4.7285676
• Log P: 4.7285676
• Molar Refractivity: 104.4279 cm^3
• Polarizability: 41.351437 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds