3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

C44H46F4N8O5 — CID 170728252

IUPAC3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CC(=O)N4CCN5c6cc7c(cc6OC[C@@H]5C4)C(=O)N(C4CCC(=O)NC4=O)C7)CC3)cc2F)N1CC(F)F
InChIInChI=1S/C44H46F4N8O5/c1-23-12-30-28(2-3-34-31(30)18-49-51-34)42(55(23)21-38(47)48)41-32(45)15-26(16-33(41)46)52-8-6-24(7-9-52)13-40(58)53-10-11-54-27(20-53)22-61-37-17-29-25(14-36(37)54)19-56(44(29)60)35-4-5-39(57)50-43(35)59/h2-3,14-18,23-24,27,35,38,42H,4-13,19-22H2,1H3,(H,49,51)(H,50,57,59)/t23-,27+,35?,42+/m1/s1
InChIKeyOVDVXJCDIGGBQG-OSLYSXKYSA-N
MW842.89 g/mol
LogP4.92
Rot. Bonds7

About 3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (PubChem CID 170728252) has the molecular formula C44H46F4N8O5 and a molecular weight of 842.89 g/mol. Its IUPAC name is 3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
PubChem CID170728252
Molecular FormulaC44H46F4N8O5
Molecular Weight842.89 g/mol
Exact Mass842.35
IUPAC Name3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CC(=O)N4CCN5c6cc7c(cc6OC[C@@H]5C4)C(=O)N(C4CCC(=O)NC4=O)C7)CC3)cc2F)N1CC(F)F
InChIInChI=1S/C44H46F4N8O5/c1-23-12-30-28(2-3-34-31(30)18-49-51-34)42(55(23)21-38(47)48)41-32(45)15-26(16-33(41)46)52-8-6-24(7-9-52)13-40(58)53-10-11-54-27(20-53)22-61-37-17-29-25(14-36(37)54)19-56(44(29)60)35-4-5-39(57)50-43(35)59/h2-3,14-18,23-24,27,35,38,42H,4-13,19-22H2,1H3,(H,49,51)(H,50,57,59)/t23-,27+,35?,42+/m1/s1
InChIKeyOVDVXJCDIGGBQG-OSLYSXKYSA-N
XLogP4.92
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500842.89
LogP ≤ 54.92
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-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione with MolForge

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Related Compounds

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 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-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
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-[[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
3-[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]-3-hydroxy-8-methoxy-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
CID 164922952
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

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (CID 170728252) is 3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC(CC(=O)N4CCN5c6cc7c(cc6OC[C@@H]5C4)C(=O)N(C4CCC(=O)NC4=O)C7)CC3)cc2F)N1CC(F)F.
What is the InChIKey of 3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The InChIKey is OVDVXJCDIGGBQG-OSLYSXKYSA-N. The full InChI is InChI=1S/C44H46F4N8O5/c1-23-12-30-28(2-3-34-31(30)18-49-51-34)42(55(23)21-38(47)48)41-32(45)15-26(16-33(41)46)52-8-6-24(7-9-52)13-40(58)53-10-11-54-27(20-53)22-61-37-17-29-25(14-36(37)54)19-56(44(29)60)35-4-5-39(57)50-43(35)59/h2-3,14-18,23-24,27,35,38,42H,4-13,19-22H2,1H3,(H,49,51)(H,50,57,59)/t23-,27+,35?,42+/m1/s1.
What are the key properties of 3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione has a molecular weight of 842.89 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-5-[2-[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]acetyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).