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-[2-(4-fluorophenyl)ethyl]benzamide

• ChemBase ID: 215704
• Molecular Formular: C34H26F2N4O3
• Molecular Mass: 576.5920464
• Monoisotopic Mass: 576.19729715
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H26F2N4O3/c35-22-13-9-20(10-14-22)17-18-37-32(41)25-6-2-4-8-28(25)40-33(42)29-19-26-24-5-1-3-7-27(24)38-30(26)31(39(29)34(40)43)21-11-15-23(36)16-12-21/h1-16,29,31,38H,17-19H2,(H,37,41)/t29-,31?/m0/s1
• InChIKey: FHEWYBLHMHKQPN-QHSFNAQHSA-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-[2-(4-fluorophenyl)ethyl]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-[2-(4-fluorophenyl)ethyl]benzamide

Database IDs

• PubChem SID: 164271614
• PubChem CID: 16406266

CALCULATED PROPERTIES

• Acid pKa: 12.893229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.8072658
• LogD (pH = 7.4): 5.8072643
• Log P: 5.8072658
• Molar Refractivity: 157.3069 cm^3
• Polarizability: 60.27641 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