3-[(7S)-5-[2-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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

C45H47F4N9O5 — CID 170728105

About 3-[(7S)-5-[2-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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 170728105) has the molecular formula C45H47F4N9O5 and a molecular weight of 869.92 g/mol. Its IUPAC name is 3-[(7S)-5-[2-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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 Name: 3-[(7S)-5-[2-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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: 170728105
• Molecular Formula: C45H47F4N9O5
• Molecular Weight: 869.92 g/mol
• Exact Mass: 869.36
• IUPAC Name: 3-[(7S)-5-[2-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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
• SMILES: C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CC4(CCN(C(=O)CN5CCN6c7cc8c(cc7OC[C@@H]6C5)C(=O)N(C5CCC(=O)NC5=O)C8)C4)C3)cc2F)N1CC(F)F
• InChI: InChI=1S/C45H47F4N9O5/c1-24-10-30-28(2-3-34-31(30)15-50-52-34)42(57(24)18-38(48)49)41-32(46)12-26(13-33(41)47)55-22-45(23-55)6-7-54(21-45)40(60)19-53-8-9-56-27(17-53)20-63-37-14-29-25(11-36(37)56)16-58(44(29)62)35-4-5-39(59)51-43(35)61/h2-3,11-15,24,27,35,38,42H,4-10,16-23H2,1H3,(H,50,52)(H,51,59,61)/t24-,27+,35?,42+/m1/s1
• InChIKey: DIIAGNDECSXGHX-OQUJEMCSSA-N
• XLogP: 3.83
• TPSA: 137.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	869.92
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-5-[2-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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 170728105) is 3-[(7S)-5-[2-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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(N3CC4(CCN(C(=O)CN5CCN6c7cc8c(cc7OC[C@@H]6C5)C(=O)N(C5CCC(=O)NC5=O)C8)C4)C3)cc2F)N1CC(F)F.

What is the InChIKey of 3-[(7S)-5-[2-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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 DIIAGNDECSXGHX-OQUJEMCSSA-N. The full InChI is InChI=1S/C45H47F4N9O5/c1-24-10-30-28(2-3-34-31(30)15-50-52-34)42(57(24)18-38(48)49)41-32(46)12-26(13-33(41)47)55-22-45(23-55)6-7-54(21-45)40(60)19-53-8-9-56-27(17-53)20-63-37-14-29-25(11-36(37)56)16-58(44(29)62)35-4-5-39(59)51-43(35)61/h2-3,11-15,24,27,35,38,42H,4-10,16-23H2,1H3,(H,50,52)(H,51,59,61)/t24-,27+,35?,42+/m1/s1.

What are the key properties of 3-[(7S)-5-[2-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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 869.92 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-5-[2-[2-[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[3.4]octan-7-yl]-2-oxoethyl]-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 170728105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).