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-(prop-2-en-1-yl)benzamide

• ChemBase ID: 213476
• Molecular Formular: C29H23FN4O3
• Molecular Mass: 494.5163232
• Monoisotopic Mass: 494.17541884
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCC=C)cccc1
• Canonical SMILES: C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H23FN4O3/c1-2-15-31-27(35)20-8-4-6-10-23(20)34-28(36)24-16-21-19-7-3-5-9-22(19)32-25(21)26(33(24)29(34)37)17-11-13-18(30)14-12-17/h2-14,24,26,32H,1,15-16H2,(H,31,35)/t24-,26?/m0/s1
• InChIKey: XMGZZHCXTCUKSZ-QSAPEBAKSA-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-(prop-2-en-1-yl)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-(prop-2-en-1-yl)benzamide

Database IDs

• PubChem SID: 164269386
• PubChem CID: 16405069

CALCULATED PROPERTIES

• Acid pKa: 12.893875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3826795
• LogD (pH = 7.4): 4.382678
• Log P: 4.3826795
• Molar Refractivity: 136.8856 cm^3
• Polarizability: 52.623302 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds