N-(3-butoxypropyl)-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: 215712
• Molecular Formular: C33H33FN4O4
• Molecular Mass: 568.6379232
• Monoisotopic Mass: 568.24858378
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCCCOCCCC)cccc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C33H33FN4O4/c1-2-3-18-42-19-8-17-35-31(39)24-10-5-7-12-27(24)38-32(40)28-20-25-23-9-4-6-11-26(23)36-29(25)30(37(28)33(38)41)21-13-15-22(34)16-14-21/h4-7,9-16,28,30,36H,2-3,8,17-20H2,1H3,(H,35,39)/t28-,30?/m0/s1
• InChIKey: CHLGPDDVEWLLNE-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butoxypropyl)-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-(3-butoxypropyl)-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: 164271622
• PubChem CID: 16406274

CALCULATED PROPERTIES

• Acid pKa: 12.893433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9883127
• LogD (pH = 7.4): 4.9883113
• Log P: 4.9883127
• Molar Refractivity: 157.5054 cm^3
• Polarizability: 60.92618 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds