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-methoxyethyl)benzamide

• ChemBase ID: 212327
• Molecular Formular: C29H25FN4O4
• Molecular Mass: 512.5316032
• Monoisotopic Mass: 512.18598352
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2)c1c(C(=O)NCCOC)cccc1
• Canonical SMILES: COCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)F)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H25FN4O4/c1-38-15-14-31-27(35)20-7-3-5-9-23(20)34-28(36)24-16-21-19-6-2-4-8-22(19)32-25(21)26(33(24)29(34)37)17-10-12-18(30)13-11-17/h2-13,24,26,32H,14-16H2,1H3,(H,31,35)/t24-,26?/m0/s1
• InChIKey: VJULYHOPFXCMAY-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-(2-methoxyethyl)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-methoxyethyl)benzamide

Database IDs

• PubChem SID: 164268237
• PubChem CID: 16404394

CALCULATED PROPERTIES

• Acid pKa: 12.891538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.604454
• LogD (pH = 7.4): 3.6044526
• Log P: 3.604454
• Molar Refractivity: 138.7664 cm^3
• Polarizability: 53.569912 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds