(3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C45H50F2N8O5 — CID 177021484

About (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 177021484) has the molecular formula C45H50F2N8O5 and a molecular weight of 820.94 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177021484
• Molecular Formula: C45H50F2N8O5
• Molecular Weight: 820.94 g/mol
• Exact Mass: 820.39
• IUPAC Name: (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cccc(-c2cc3c(nn2)NC[C@@]2(C(F)F)C[C@@H](Oc4ccc5c(c4)CCN(CC4CCN(c6ccc7c(c6)C(O)N([C@H]6CCC(=O)NC6=O)C7)CC4)C5)CN32)c1O
• InChI: InChI=1S/C45H50F2N8O5/c1-26-3-2-4-34(40(26)57)36-19-38-41(51-50-36)48-25-45(44(46)47)20-33(24-55(38)45)60-32-8-6-29-22-52(14-13-28(29)17-32)21-27-11-15-53(16-12-27)31-7-5-30-23-54(43(59)35(30)18-31)37-9-10-39(56)49-42(37)58/h2-8,17-19,27,33,37,43-44,57,59H,9-16,20-25H2,1H3,(H,48,51)(H,49,56,58)/t33-,37+,43?,45-/m1/s1
• InChIKey: OYACFJUTLZDSEM-UCVFPCCXSA-N
• XLogP: 5.13
• TPSA: 146.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.94
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 177021484) is (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is Cc1cccc(-c2cc3c(nn2)NC[C@@]2(C(F)F)C[C@@H](Oc4ccc5c(c4)CCN(CC4CCN(c6ccc7c(c6)C(O)N([C@H]6CCC(=O)NC6=O)C7)CC4)C5)CN32)c1O.

What is the InChIKey of (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OYACFJUTLZDSEM-UCVFPCCXSA-N. The full InChI is InChI=1S/C45H50F2N8O5/c1-26-3-2-4-34(40(26)57)36-19-38-41(51-50-36)48-25-45(44(46)47)20-33(24-55(38)45)60-32-8-6-29-22-52(14-13-28(29)17-32)21-27-11-15-53(16-12-27)31-7-5-30-23-54(43(59)35(30)18-31)37-9-10-39(56)49-42(37)58/h2-8,17-19,27,33,37,43-44,57,59H,9-16,20-25H2,1H3,(H,48,51)(H,49,56,58)/t33-,37+,43?,45-/m1/s1.

What are the key properties of (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 820.94 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(2-hydroxy-3-methylphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177021484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).