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]-N-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase ID: 215228
• Molecular Formular: C32H31FN4O4
• Molecular Mass: 554.6113432
• Monoisotopic Mass: 554.23293371
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCCCOC(C)C)cccc1
• Canonical SMILES: CC(OCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C32H31FN4O4/c1-19(2)41-17-7-16-34-30(38)23-9-4-6-11-26(23)37-31(39)27-18-24-22-8-3-5-10-25(22)35-28(24)29(36(27)32(37)40)20-12-14-21(33)15-13-20/h3-6,8-15,19,27,29,35H,7,16-18H2,1-2H3,(H,34,38)/t27-,29?/m0/s1
• InChIKey: MFABEDKPSBDRLN-BVOOQYFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]-N-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC Traditional name: 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]-N-(3-isopropoxypropyl)benzamide

Database IDs

• PubChem SID: 164271138
• PubChem CID: 16405848

CALCULATED PROPERTIES

• Acid pKa: 12.893433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4377966
• LogD (pH = 7.4): 4.4377956
• Log P: 4.437797
• Molar Refractivity: 152.7992 cm^3
• Polarizability: 59.086464 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds