3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H44F2N8O5 — CID 171098186

About 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171098186) has the molecular formula C42H44F2N8O5 and a molecular weight of 778.86 g/mol. Its IUPAC name is 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171098186
• Molecular Formula: C42H44F2N8O5
• Molecular Weight: 778.86 g/mol
• Exact Mass: 778.34
• IUPAC Name: 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)c1cc(O[C@@H]2C[C@@H]3CNc4nnc(-c5cc(F)cc(F)c5O)cc4N3C2)ccc1CN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
• InChI: InChI=1S/C42H44F2N8O5/c1-23(2)31-17-29(57-30-15-28-19-45-40-37(51(28)22-30)18-35(47-48-40)33-13-26(43)14-34(44)39(33)54)6-4-24(31)20-49-9-11-50(12-10-49)27-5-3-25-21-52(42(56)32(25)16-27)36-7-8-38(53)46-41(36)55/h3-6,13-14,16-18,23,28,30,36,54H,7-12,15,19-22H2,1-2H3,(H,45,48)(H,46,53,55)/t28-,30-,36?/m1/s1
• InChIKey: JYYOJUSCUOXAMD-DRCZOWEGSA-N
• XLogP: 4.79
• TPSA: 143.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.86
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171098186) is 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)c1cc(O[C@@H]2C[C@@H]3CNc4nnc(-c5cc(F)cc(F)c5O)cc4N3C2)ccc1CN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1.

What is the InChIKey of 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JYYOJUSCUOXAMD-DRCZOWEGSA-N. The full InChI is InChI=1S/C42H44F2N8O5/c1-23(2)31-17-29(57-30-15-28-19-45-40-37(51(28)22-30)18-35(47-48-40)33-13-26(43)14-34(44)39(33)54)6-4-24(31)20-49-9-11-50(12-10-49)27-5-3-25-21-52(42(56)32(25)16-27)36-7-8-38(53)46-41(36)55/h3-6,13-14,16-18,23,28,30,36,54H,7-12,15,19-22H2,1-2H3,(H,45,48)(H,46,53,55)/t28-,30-,36?/m1/s1.

What are the key properties of 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 778.86 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[4-[[(4R,6R)-12-(3,5-difluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-2-propan-2-ylphenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171098186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).