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

C41H43F3N10O5 — CID 171098348

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

3-[5-[4-[[2-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-propan-2-ylpyrimidin-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171098348) has the molecular formula C41H43F3N10O5 and a molecular weight of 812.85 g/mol. Its IUPAC name is 3-[5-[4-[[2-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-propan-2-ylpyrimidin-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[2-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-propan-2-ylpyrimidin-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171098348
• Molecular Formula: C41H43F3N10O5
• Molecular Weight: 812.85 g/mol
• Exact Mass: 812.34
• IUPAC Name: 3-[5-[4-[[2-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-propan-2-ylpyrimidin-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)c1nc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@]3(C(F)F)C2)ncc1CN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
• InChI: InChI=1S/C41H43F3N10O5/c1-22(2)34-24(18-51-10-12-52(13-11-51)25-7-6-23-19-53(38(58)28(23)14-25)31-8-9-33(55)47-37(31)57)17-45-40(48-34)59-26-16-41(39(43)44)21-46-36-32(54(41)20-26)15-30(49-50-36)27-4-3-5-29(42)35(27)56/h3-7,14-15,17,22,26,31,39,56H,8-13,16,18-21H2,1-2H3,(H,46,50)(H,47,55,57)/t26-,31?,41+/m1/s1
• InChIKey: DCDLQPPWOVWWOX-FORQKXFWSA-N
• XLogP: 4.07
• TPSA: 169.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.85
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 3-[5-[4-[[2-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-propan-2-ylpyrimidin-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171098348) is 3-[5-[4-[[2-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-propan-2-ylpyrimidin-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[4-[[2-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-propan-2-ylpyrimidin-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)c1nc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@]3(C(F)F)C2)ncc1CN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1.

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

The InChIKey is DCDLQPPWOVWWOX-FORQKXFWSA-N. The full InChI is InChI=1S/C41H43F3N10O5/c1-22(2)34-24(18-51-10-12-52(13-11-51)25-7-6-23-19-53(38(58)28(23)14-25)31-8-9-33(55)47-37(31)57)17-45-40(48-34)59-26-16-41(39(43)44)21-46-36-32(54(41)20-26)15-30(49-50-36)27-4-3-5-29(42)35(27)56/h3-7,14-15,17,22,26,31,39,56H,8-13,16,18-21H2,1-2H3,(H,46,50)(H,47,55,57)/t26-,31?,41+/m1/s1.

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

3-[5-[4-[[2-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-propan-2-ylpyrimidin-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 812.85 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[2-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-propan-2-ylpyrimidin-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171098348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).