3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

C44H50F2N8O5 — CID 170728238

IUPAC3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(CN3CCN4c5ccc6c(c5OC[C@H]4C3)CN(C3CCC(=O)NC3=O)C6=O)CC2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C44H50F2N8O5/c1-25-17-32-29(5-7-35-33(32)19-47-49-35)41(53(25)23-39(45)46)31-4-3-27(18-38(31)58-2)51-13-11-26(12-14-51)20-50-15-16-52-28(21-50)24-59-42-34-22-54(37-9-10-40(55)48-43(37)56)44(57)30(34)6-8-36(42)52/h3-8,18-19,25-26,28,37,39,41H,9-17,20-24H2,1-2H3,(H,47,49)(H,48,55,56)/t25-,28-,37?,41+/m1/s1
InChIKeyZFQIFVRPPOBVTN-ZQMPLEQPSA-N
MW808.93 g/mol
LogP4.73
Rot. Bonds8

About 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (PubChem CID 170728238) has the molecular formula C44H50F2N8O5 and a molecular weight of 808.93 g/mol. Its IUPAC name is 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
PubChem CID170728238
Molecular FormulaC44H50F2N8O5
Molecular Weight808.93 g/mol
Exact Mass808.39
IUPAC Name3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(CN3CCN4c5ccc6c(c5OC[C@H]4C3)CN(C3CCC(=O)NC3=O)C6=O)CC2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C44H50F2N8O5/c1-25-17-32-29(5-7-35-33(32)19-47-49-35)41(53(25)23-39(45)46)31-4-3-27(18-38(31)58-2)51-13-11-26(12-14-51)20-50-15-16-52-28(21-50)24-59-42-34-22-54(37-9-10-40(55)48-43(37)56)44(57)30(34)6-8-36(42)52/h3-8,18-19,25-26,28,37,39,41H,9-17,20-24H2,1-2H3,(H,47,49)(H,48,55,56)/t25-,28-,37?,41+/m1/s1
InChIKeyZFQIFVRPPOBVTN-ZQMPLEQPSA-N
XLogP4.73
TPSA126.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.93
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione with MolForge

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Related Compounds

US10618897, Example 89
CID 130301843
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
N-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 177648550
US20240423977, Example I-27
CID 175664373
2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one
CID 91009028
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
6-[2-[3-[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-9-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164923917
6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164924134
3-[7-fluoro-6-[4-[[4-[1-[5-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137648
N-[2-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167048264

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (CID 170728238) is 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is COc1cc(N2CCC(CN3CCN4c5ccc6c(c5OC[C@H]4C3)CN(C3CCC(=O)NC3=O)C6=O)CC2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The InChIKey is ZFQIFVRPPOBVTN-ZQMPLEQPSA-N. The full InChI is InChI=1S/C44H50F2N8O5/c1-25-17-32-29(5-7-35-33(32)19-47-49-35)41(53(25)23-39(45)46)31-4-3-27(18-38(31)58-2)51-13-11-26(12-14-51)20-50-15-16-52-28(21-50)24-59-42-34-22-54(37-9-10-40(55)48-43(37)56)44(57)30(34)6-8-36(42)52/h3-8,18-19,25-26,28,37,39,41H,9-17,20-24H2,1-2H3,(H,47,49)(H,48,55,56)/t25-,28-,37?,41+/m1/s1.
What are the key properties of 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione has a molecular weight of 808.93 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-5-[[1-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).