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

C41H34F2N8 — CID 163926565

IUPAC8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESC=CC1(C)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(C)C1N(c2ccccc2)c2nccnc2N1c1ccccc1C
InChIInChI=1S/C41H34F2N8/c1-5-40(3)31-25-28(43)17-20-33(31)51-37-35(45-22-24-47-37)49(30-18-15-27(42)16-19-30)39(51)41(40,4)38-48(29-12-7-6-8-13-29)34-36(46-23-21-44-34)50(38)32-14-10-9-11-26(32)2/h5-25,38-39H,1H2,2-4H3
InChIKeyREZJWFFXMNKGSW-UHFFFAOYSA-N
MW676.78 g/mol
LogP9.25
Rot. Bonds5

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

8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 163926565) has the molecular formula C41H34F2N8 and a molecular weight of 676.78 g/mol. Its IUPAC name is 8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-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-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID163926565
Molecular FormulaC41H34F2N8
Molecular Weight676.78 g/mol
Exact Mass676.29
IUPAC Name8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESC=CC1(C)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(C)C1N(c2ccccc2)c2nccnc2N1c1ccccc1C
InChIInChI=1S/C41H34F2N8/c1-5-40(3)31-25-28(43)17-20-33(31)51-37-35(45-22-24-47-37)49(30-18-15-27(42)16-19-30)39(51)41(40,4)38-48(29-12-7-6-8-13-29)34-36(46-23-21-44-34)50(38)32-14-10-9-11-26(32)2/h5-25,38-39H,1H2,2-4H3
InChIKeyREZJWFFXMNKGSW-UHFFFAOYSA-N
XLogP9.25
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-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

2,6-Bis(9,9-dimethylacridin-10(9h)-yl) pyrazine
CID 59399718
2,6-Bis(9,9-diphenylacridin-10(9H)-yl)pyrazine
CID 155269246
1'-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23651129
1'-[1-(3-ethylpyrazin-2-yl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23651130
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
1'-[1-(5,6-dimethylpyrazin-2-yl)piperidin-4-yl]-5-fluoro-N,N-dimethylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23651989
N-[3,3-dimethyl-1-(4-pyrrolidin-1-ylbutyl)-2H-indol-6-yl]-6-(3-fluoro-2-pyridinyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 59021516
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
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

Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-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-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 163926565) is 8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-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-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-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-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is C=CC1(C)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(C)C1N(c2ccccc2)c2nccnc2N1c1ccccc1C.
What is the InChIKey of 8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is REZJWFFXMNKGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F2N8/c1-5-40(3)31-25-28(43)17-20-33(31)51-37-35(45-22-24-47-37)49(30-18-15-27(42)16-19-30)39(51)41(40,4)38-48(29-12-7-6-8-13-29)34-36(46-23-21-44-34)50(38)32-14-10-9-11-26(32)2/h5-25,38-39H,1H2,2-4H3.
What are the key properties of 8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-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 676.78 g/mol, XLogP of 9.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-5-fluoro-11-(4-fluorophenyl)-8,9-dimethyl-9-[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-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 163926565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).