3-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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

C47H53F2N7O6 — CID 170727721

About 3-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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 170727721) has the molecular formula C47H53F2N7O6 and a molecular weight of 849.98 g/mol. Its IUPAC name is 3-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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 Name: 3-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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: 170727721
• Molecular Formula: C47H53F2N7O6
• Molecular Weight: 849.98 g/mol
• Exact Mass: 849.40
• IUPAC Name: 3-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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
• SMILES: COc1cc(N2CC3(CCC(CN4CCN5c6ccc7c(c6OC[C@H]5C4)CN(C4CCC(=O)NC4=O)C7=O)CO3)C2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
• InChI: InChI=1S/C47H53F2N7O6/c1-27-17-34-31-5-3-4-6-36(31)50-42(34)43(55(27)22-40(48)49)33-8-7-29(18-39(33)60-2)53-25-47(26-53)14-13-28(23-62-47)19-52-15-16-54-30(20-52)24-61-44-35-21-56(38-11-12-41(57)51-45(38)58)46(59)32(35)9-10-37(44)54/h3-10,18,27-28,30,38,40,43,50H,11-17,19-26H2,1-2H3,(H,51,57,58)/t27-,28?,30-,38?,43-/m1/s1
• InChIKey: WHHLUXZXBHKIOW-QOSVJXBISA-N
• XLogP: 5.11
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.98
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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 170727721) is 3-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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(N2CC3(CCC(CN4CCN5c6ccc7c(c6OC[C@H]5C4)CN(C4CCC(=O)NC4=O)C7=O)CO3)C2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F.

What is the InChIKey of 3-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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 WHHLUXZXBHKIOW-QOSVJXBISA-N. The full InChI is InChI=1S/C47H53F2N7O6/c1-27-17-34-31-5-3-4-6-36(31)50-42(34)43(55(27)22-40(48)49)33-8-7-29(18-39(33)60-2)53-25-47(26-53)14-13-28(23-62-47)19-52-15-16-54-30(20-52)24-61-44-35-21-56(38-11-12-41(57)51-45(38)58)46(59)32(35)9-10-37(44)54/h3-10,18,27-28,30,38,40,43,50H,11-17,19-26H2,1-2H3,(H,51,57,58)/t27-,28?,30-,38?,43-/m1/s1.

What are the key properties of 3-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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 849.98 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R)-5-[[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]-5-oxa-2-azaspiro[3.5]nonan-7-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 170727721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).