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

C41H43F2N9O5 — CID 171098189

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

(3S)-3-[5-[1-[[6-ethyl-5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171098189) has the molecular formula C41H43F2N9O5 and a molecular weight of 779.85 g/mol. Its IUPAC name is (3S)-3-[5-[1-[[6-ethyl-5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[1-[[6-ethyl-5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171098189
• Molecular Formula: C41H43F2N9O5
• Molecular Weight: 779.85 g/mol
• Exact Mass: 779.34
• IUPAC Name: (3S)-3-[5-[1-[[6-ethyl-5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1nc(CN2CCC(c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)CC2)cnc1O[C@H]1CN2c3cc(-c4cccc(F)c4O)nnc3NC[C@@]2(CF)C1
• InChI: InChI=1S/C41H43F2N9O5/c1-2-31-39(57-27-16-41(21-42)22-45-37-34(52(41)20-27)15-32(48-49-37)28-4-3-5-30(43)36(28)54)44-17-26(46-31)19-50-12-10-23(11-13-50)24-6-7-25-18-51(40(56)29(25)14-24)33-8-9-35(53)47-38(33)55/h3-7,14-15,17,23,27,33,54H,2,8-13,16,18-22H2,1H3,(H,45,49)(H,47,53,55)/t27-,33+,41+/m1/s1
• InChIKey: MGIWOBHRNCCLEJ-KLQZUTETSA-N
• XLogP: 4.27
• TPSA: 166.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.85
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[1-[[6-ethyl-5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[1-[[6-ethyl-5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171098189) is (3S)-3-[5-[1-[[6-ethyl-5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[5-[1-[[6-ethyl-5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1nc(CN2CCC(c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)CC2)cnc1O[C@H]1CN2c3cc(-c4cccc(F)c4O)nnc3NC[C@@]2(CF)C1.

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

The InChIKey is MGIWOBHRNCCLEJ-KLQZUTETSA-N. The full InChI is InChI=1S/C41H43F2N9O5/c1-2-31-39(57-27-16-41(21-42)22-45-37-34(52(41)20-27)15-32(48-49-37)28-4-3-5-30(43)36(28)54)44-17-26(46-31)19-50-12-10-23(11-13-50)24-6-7-25-18-51(40(56)29(25)14-24)33-8-9-35(53)47-38(33)55/h3-7,14-15,17,23,27,33,54H,2,8-13,16,18-22H2,1H3,(H,45,49)(H,47,53,55)/t27-,33+,41+/m1/s1.

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

(3S)-3-[5-[1-[[6-ethyl-5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 779.85 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[1-[[6-ethyl-5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171098189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).