3-[(1R)-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-ylidene]pentane-2,4-dione

• ChemBase ID: 181919
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N12[C@]3(N=c4c1cc(=C(C(=O)C)C(=O)C)cc4)C(CC1=C2CCCC1)CCCC3
• Canonical SMILES: CC(=O)C(=c1ccc2=N[C@]34N(c2c1)C1=C(CCCC1)CC4CCCC3)C(=O)C
• InChI: InChI=1S/C24H28N2O2/c1-15(27)23(16(2)28)18-10-11-20-22(14-18)26-21-9-4-3-7-17(21)13-19-8-5-6-12-24(19,26)25-20/h10-11,14,19H,3-9,12-13H2,1-2H3/t19?,24-/m0/s1
• InChIKey: KUTPZUGYRAXAFK-WIIYFNMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R)-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-ylidene]pentane-2,4-dione
• IUPAC Traditional name: 3-[(1R)-14,21-diazapentacyclo[12.7.0.0^1,^6.0^8,^1^3.0^1^5,^2^0]henicosa-8(13),15,18,20-tetraen-17-ylidene]pentane-2,4-dione

Database IDs

• PubChem SID: 164237829
• PubChem CID: 16395319

CALCULATED PROPERTIES

• Acid pKa: 17.992874
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0395885
• LogD (pH = 7.4): 3.9072306
• Log P: 3.9441392
• Molar Refractivity: 115.144 cm^3
• Polarizability: 42.332035 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds