N-butyl-2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 211415
• Molecular Formular: C30H27FN4O3
• Molecular Mass: 510.5587832
• Monoisotopic Mass: 510.20671896
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCCCC)cccc1
• Canonical SMILES: CCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H27FN4O3/c1-2-3-16-32-28(36)21-9-5-7-11-24(21)35-29(37)25-17-22-20-8-4-6-10-23(20)33-26(22)27(34(25)30(35)38)18-12-14-19(31)15-13-18/h4-15,25,27,33H,2-3,16-17H2,1H3,(H,32,36)/t25-,27?/m0/s1
• InChIKey: NOQXQZBVDXXSJX-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC Traditional name: N-butyl-2-[(15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

Database IDs

• PubChem SID: 164267325
• PubChem CID: 16403853

CALCULATED PROPERTIES

• Acid pKa: 12.893503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9753284
• LogD (pH = 7.4): 4.9753275
• Log P: 4.9753284
• Molar Refractivity: 141.5965 cm^3
• Polarizability: 54.706127 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds