8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C44H40F2N8 — CID 123472737

IUPAC8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESC=CC1(CC)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(CC)CC1N(c2ccccc2)c2nccnc2N1c1ccccc1C
InChIInChI=1S/C44H40F2N8/c1-5-43(6-2)34-27-31(46)19-22-36(34)54-41-39(48-24-26-50-41)52(33-20-17-30(45)18-21-33)42(54)44(43,7-3)28-37-51(32-14-9-8-10-15-32)38-40(49-25-23-47-38)53(37)35-16-12-11-13-29(35)4/h5,8-27,37,42H,1,6-7,28H2,2-4H3
InChIKeyYMANUJIVNVAQBL-UHFFFAOYSA-N
MW718.86 g/mol
LogP10.42
Rot. Bonds8

About 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 123472737) has the molecular formula C44H40F2N8 and a molecular weight of 718.86 g/mol. Its IUPAC name is 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

Compound Name8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID123472737
Molecular FormulaC44H40F2N8
Molecular Weight718.86 g/mol
Exact Mass718.33
IUPAC Name8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESC=CC1(CC)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(CC)CC1N(c2ccccc2)c2nccnc2N1c1ccccc1C
InChIInChI=1S/C44H40F2N8/c1-5-43(6-2)34-27-31(46)19-22-36(34)54-41-39(48-24-26-50-41)52(33-20-17-30(45)18-21-33)42(54)44(43,7-3)28-37-51(32-14-9-8-10-15-32)38-40(49-25-23-47-38)53(37)35-16-12-11-13-29(35)4/h5,8-27,37,42H,1,6-7,28H2,2-4H3
InChIKeyYMANUJIVNVAQBL-UHFFFAOYSA-N
XLogP10.42
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene with MolForge

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Related Compounds

2-(4-Fluorophenyl)-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10411661
2,6-Bis(9,9-dimethylacridin-10(9h)-yl) pyrazine
CID 59399718
2,6-Bis(9,9-diphenylacridin-10(9H)-yl)pyrazine
CID 155269246
5-fluoro-N,N-dimethyl-1'-(1-(pyrazin-2-yl)piperidin-4-yl)spiro[indoline-3,4'-piperidine]-1-carboxamide
CID 23651430
5-fluoro-N,N-dimethyl-1'-(1-quinoxalin-2-ylpiperidin-4-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23651709
5-fluoro-N,N-dimethyl-1'-[[(3S)-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 59433032
5-fluoro-N,N-dimethyl-1'-[[(3R)-1-pyrazin-2-ylpyrrolidin-3-yl]methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 59433135
9-[6-[3-(6-Pyrido[3,4-b]indol-9-ylpyridin-2-yl)-5-(trifluoromethyl)phenyl]pyridin-2-yl]pyrido[3,4-b]indole
CID 59480411
5-fluoro-N,N-dimethyl-1'-[(1-pyrazin-2-ylpyrrolidin-3-yl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 59598900
1'-[1-(3-aminopyrazin-2-yl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 71177239
5-Fluoro-1'-(1-quinoxalin-2-ylpiperidin-4-yl)spiro[1,2-dihydroindole-3,4'-piperidine]
CID 71177261
N-(2,6-dimethyl-4-phenylphenyl)-6-fluoro-N-(6-fluoroimidazo[2,1-a]isoquinolin-2-yl)imidazo[2,1-a]isoquinolin-2-amine
CID 71181354

Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The IUPAC name of 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 123472737) is 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.
What is the SMILES notation for 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The canonical SMILES for 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is C=CC1(CC)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(CC)CC1N(c2ccccc2)c2nccnc2N1c1ccccc1C.
What is the InChIKey of 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is YMANUJIVNVAQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F2N8/c1-5-43(6-2)34-27-31(46)19-22-36(34)54-41-39(48-24-26-50-41)52(33-20-17-30(45)18-21-33)42(54)44(43,7-3)28-37-51(32-14-9-8-10-15-32)38-40(49-25-23-47-38)53(37)35-16-12-11-13-29(35)4/h5,8-27,37,42H,1,6-7,28H2,2-4H3.
What are the key properties of 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 718.86 g/mol, XLogP of 10.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 123472737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).