3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione

C43H46F4N8O4 — CID 170728293

IUPAC3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CN4CCN5c6c(ccc7c6CN(C6CCC(=O)NC6=O)C7=O)OC[C@@H]5C4)CC3)cc2F)N1CC(F)F
InChIInChI=1S/C43H46F4N8O4/c1-23-14-29-27(2-4-34-30(29)17-48-50-34)41(54(23)21-37(46)47)39-32(44)15-25(16-33(39)45)52-10-8-24(9-11-52)18-51-12-13-53-26(19-51)22-59-36-6-3-28-31(40(36)53)20-55(43(28)58)35-5-7-38(56)49-42(35)57/h2-4,6,15-17,23-24,26,35,37,41H,5,7-14,18-22H2,1H3,(H,48,50)(H,49,56,57)/t23-,26+,35?,41+/m1/s1
InChIKeyWWUAQOIKSZNXMP-NXFKNLDDSA-N
MW814.89 g/mol
LogP5.00
Rot. Bonds7

About 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione

3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione (PubChem CID 170728293) has the molecular formula C43H46F4N8O4 and a molecular weight of 814.89 g/mol. Its IUPAC name is 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione
PubChem CID170728293
Molecular FormulaC43H46F4N8O4
Molecular Weight814.89 g/mol
Exact Mass814.36
IUPAC Name3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CN4CCN5c6c(ccc7c6CN(C6CCC(=O)NC6=O)C7=O)OC[C@@H]5C4)CC3)cc2F)N1CC(F)F
InChIInChI=1S/C43H46F4N8O4/c1-23-14-29-27(2-4-34-30(29)17-48-50-34)41(54(23)21-37(46)47)39-32(44)15-25(16-33(39)45)52-10-8-24(9-11-52)18-51-12-13-53-26(19-51)22-59-36-6-3-28-31(40(36)53)20-55(43(28)58)35-5-7-38(56)49-42(35)57/h2-4,6,15-17,23-24,26,35,37,41H,5,7-14,18-22H2,1H3,(H,48,50)(H,49,56,57)/t23-,26+,35?,41+/m1/s1
InChIKeyWWUAQOIKSZNXMP-NXFKNLDDSA-N
XLogP5.00
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.89
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione with MolForge

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Related Compounds

N-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138620530
3-[6-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155177660
3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162670536
US11065231, Example 61
CID 138656826
US11065231, Example 63
CID 138657242
6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164924083
2-[2-[4-(4-fluorophenoxy)benzoyl]-2-azabicyclo[3.1.1]heptan-6-yl]-4-methyl-N-(2-morpholin-4-ylethyl)indazole-5-carboxamide
CID 118976685
3-[5-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155178096
5-[6-[4-[4-[8-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]hexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155178190
N-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane
CID 157347569
N-[2-[1-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methane
CID 157628459
3-[6-[2-[7-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-8-methoxy-3-oxo-5,7-dihydro-1H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
CID 164922937

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione (CID 170728293) is 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CN4CCN5c6c(ccc7c6CN(C6CCC(=O)NC6=O)C7=O)OC[C@@H]5C4)CC3)cc2F)N1CC(F)F.
What is the InChIKey of 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione?
The InChIKey is WWUAQOIKSZNXMP-NXFKNLDDSA-N. The full InChI is InChI=1S/C43H46F4N8O4/c1-23-14-29-27(2-4-34-30(29)17-48-50-34)41(54(23)21-37(46)47)39-32(44)15-25(16-33(39)45)52-10-8-24(9-11-52)18-51-12-13-53-26(19-51)22-59-36-6-3-28-31(40(36)53)20-55(43(28)58)35-5-7-38(56)49-42(35)57/h2-4,6,15-17,23-24,26,35,37,41H,5,7-14,18-22H2,1H3,(H,48,50)(H,49,56,57)/t23-,26+,35?,41+/m1/s1.
What are the key properties of 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione?
3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione has a molecular weight of 814.89 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17)-trien-15-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).