15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene

C43H36F2N8 — CID 123607556

About 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene

15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene (PubChem CID 123607556) has the molecular formula C43H36F2N8 and a molecular weight of 702.81 g/mol. Its IUPAC name is 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene.

Molecular Properties

• Compound Name: 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene
• PubChem CID: 123607556
• Molecular Formula: C43H36F2N8
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.30
• IUPAC Name: 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene
• SMILES: C=CC1C2Cc3ccc(c2c3)N2c3nccnc3N(c3ccccc3)C2C1(CC)C1N(c2ccc(F)cc2)c2nccnc2N1c1ccc(F)cc1C
• InChI: InChI=1S/C43H36F2N8/c1-4-34-32-24-27-11-17-36(33(32)25-27)53-40-38(47-20-22-49-40)50(30-9-7-6-8-10-30)42(53)43(34,5-2)41-51(31-15-12-28(44)13-16-31)37-39(48-21-19-46-37)52(41)35-18-14-29(45)23-26(35)3/h4,6-23,25,32,34,41-42H,1,5,24H2,2-3H3
• InChIKey: OFPOEJUMRSBXJP-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 64.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene?

The IUPAC name of 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene (CID 123607556) is 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene.

What is the SMILES notation for 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene?

The canonical SMILES for 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene is C=CC1C2Cc3ccc(c2c3)N2c3nccnc3N(c3ccccc3)C2C1(CC)C1N(c2ccc(F)cc2)c2nccnc2N1c1ccc(F)cc1C.

What is the InChIKey of 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene?

The InChIKey is OFPOEJUMRSBXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F2N8/c1-4-34-32-24-27-11-17-36(33(32)25-27)53-40-38(47-20-22-49-40)50(30-9-7-6-8-10-30)42(53)43(34,5-2)41-51(31-15-12-28(44)13-16-31)37-39(48-21-19-46-37)52(41)35-18-14-29(45)23-26(35)3/h4,6-23,25,32,34,41-42H,1,5,24H2,2-3H3.

What are the key properties of 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene?

15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene has a molecular weight of 702.81 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene is sourced from PubChem (CID 123607556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).