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-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 211150
• Molecular Formular: C31H27FN4O4
• Molecular Mass: 538.5688832
• Monoisotopic Mass: 538.20163358
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCC2OCCC2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCC1CCCO1
• InChI: InChI=1S/C31H27FN4O4/c32-19-13-11-18(12-14-19)28-27-23(21-7-1-3-9-24(21)34-27)16-26-30(38)36(31(39)35(26)28)25-10-4-2-8-22(25)29(37)33-17-20-6-5-15-40-20/h1-4,7-14,20,26,28,34H,5-6,15-17H2,(H,33,37)/t20?,26-,28?/m0/s1
• InChIKey: VEFYYPXFJHYIHC-DAHSEUATSA-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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)benzamide

Database IDs

• PubChem SID: 164267060
• PubChem CID: 16403688

CALCULATED PROPERTIES

• Acid pKa: 12.891279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0700183
• LogD (pH = 7.4): 4.0700173
• Log P: 4.070019
• Molar Refractivity: 145.9776 cm^3
• Polarizability: 56.522926 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds