3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C43H43F4N7O4 — CID 170727620

About 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170727620) has the molecular formula C43H43F4N7O4 and a molecular weight of 797.85 g/mol. Its IUPAC name is 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170727620
• Molecular Formula: C43H43F4N7O4
• Molecular Weight: 797.85 g/mol
• Exact Mass: 797.33
• IUPAC Name: 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CCN(CC(=O)N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)C4)C3)cc2F)N1CC(F)F
• InChI: InChI=1S/C43H43F4N7O4/c1-23-10-30-28-4-2-3-5-33(28)48-39(30)40(53(23)18-35(46)47)38-31(44)13-27(14-32(38)45)52-21-43(22-52)8-9-50(20-43)19-37(56)51-15-24-11-26-17-54(34-6-7-36(55)49-41(34)57)42(58)29(26)12-25(24)16-51/h2-5,11-14,23,34-35,40,48H,6-10,15-22H2,1H3,(H,49,55,57)/t23-,34?,40-/m1/s1
• InChIKey: RZVCYZLRDDPNFX-SGFPUXGHSA-N
• XLogP: 4.86
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.85
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 170727620) is 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(CCN(CC(=O)N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7)C4)C3)cc2F)N1CC(F)F.

What is the InChIKey of 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RZVCYZLRDDPNFX-SGFPUXGHSA-N. The full InChI is InChI=1S/C43H43F4N7O4/c1-23-10-30-28-4-2-3-5-33(28)48-39(30)40(53(23)18-35(46)47)38-31(44)13-27(14-32(38)45)52-21-43(22-52)8-9-50(20-43)19-37(56)51-15-24-11-26-17-54(34-6-7-36(55)49-41(34)57)42(58)29(26)12-25(24)16-51/h2-5,11-14,23,34-35,40,48H,6-10,15-22H2,1H3,(H,49,55,57)/t23-,34?,40-/m1/s1.

What are the key properties of 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 797.85 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).