3-[(7S)-5-[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]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

C46H49F4N9O5 — CID 170728151

About 3-[(7S)-5-[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]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-[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]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 170728151) has the molecular formula C46H49F4N9O5 and a molecular weight of 883.95 g/mol. Its IUPAC name is 3-[(7S)-5-[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]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 Name: 3-[(7S)-5-[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]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: 170728151
• Molecular Formula: C46H49F4N9O5
• Molecular Weight: 883.95 g/mol
• Exact Mass: 883.38
• IUPAC Name: 3-[(7S)-5-[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]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
• SMILES: C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(N3CCC4(CC3)CN(CC(=O)N3CCN5c6cc7c(cc6OC[C@@H]5C3)C(=O)N(C3CCC(=O)NC3=O)C7)C4)cc2F)N1CC(F)F
• InChI: InChI=1S/C46H49F4N9O5/c1-25-12-31-29(2-3-35-32(31)17-51-53-35)43(58(25)20-39(49)50)42-33(47)14-27(15-34(42)48)55-8-6-46(7-9-55)23-54(24-46)21-41(61)56-10-11-57-28(19-56)22-64-38-16-30-26(13-37(38)57)18-59(45(30)63)36-4-5-40(60)52-44(36)62/h2-3,13-17,25,28,36,39,43H,4-12,18-24H2,1H3,(H,51,53)(H,52,60,62)/t25-,28+,36?,43+/m1/s1
• InChIKey: LPCJZKYYZKYWBC-CMEVZMSISA-N
• XLogP: 4.22
• TPSA: 137.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	883.95
LogP ≤ 5	4.22
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-[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]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-[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]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 170728151) is 3-[(7S)-5-[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]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-[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]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-[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]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(N3CCC4(CC3)CN(CC(=O)N3CCN5c6cc7c(cc6OC[C@@H]5C3)C(=O)N(C3CCC(=O)NC3=O)C7)C4)cc2F)N1CC(F)F.

What is the InChIKey of 3-[(7S)-5-[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]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 LPCJZKYYZKYWBC-CMEVZMSISA-N. The full InChI is InChI=1S/C46H49F4N9O5/c1-25-12-31-29(2-3-35-32(31)17-51-53-35)43(58(25)20-39(49)50)42-33(47)14-27(15-34(42)48)55-8-6-46(7-9-55)23-54(24-46)21-41(61)56-10-11-57-28(19-56)22-64-38-16-30-26(13-37(38)57)18-59(45(30)63)36-4-5-40(60)52-44(36)62/h2-3,13-17,25,28,36,39,43H,4-12,18-24H2,1H3,(H,51,53)(H,52,60,62)/t25-,28+,36?,43+/m1/s1.

What are the key properties of 3-[(7S)-5-[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]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-[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]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 883.95 g/mol, XLogP of 4.22, 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-[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]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 170728151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).