(3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H40F3N7O5 — CID 171590103

About (3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171590103) has the molecular formula C41H40F3N7O5 and a molecular weight of 767.81 g/mol. Its IUPAC name is (3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171590103
• Molecular Formula: C41H40F3N7O5
• Molecular Weight: 767.81 g/mol
• Exact Mass: 767.30
• IUPAC Name: (3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3ccc(C4CCN(Cc5ccc(O[C@H]6CN7c8cc(-c9cccc(F)c9O)cnc8NC[C@@]7(C(F)F)C6)nc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H40F3N7O5/c42-31-3-1-2-29(36(31)53)27-15-33-37(46-18-27)47-22-41(40(43)44)16-28(21-51(33)41)56-35-9-4-23(17-45-35)19-49-12-10-24(11-13-49)25-5-6-26-20-50(39(55)30(26)14-25)32-7-8-34(52)48-38(32)54/h1-6,9,14-15,17-18,24,28,32,40,53H,7-8,10-13,16,19-22H2,(H,46,47)(H,48,52,54)/t28-,32+,41-/m1/s1
• InChIKey: LIGNSPUKRFFZBZ-WJQLZQAGSA-N
• XLogP: 5.22
• TPSA: 140.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.81
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171590103) is (3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]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-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3ccc(C4CCN(Cc5ccc(O[C@H]6CN7c8cc(-c9cccc(F)c9O)cnc8NC[C@@]7(C(F)F)C6)nc5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is LIGNSPUKRFFZBZ-WJQLZQAGSA-N. The full InChI is InChI=1S/C41H40F3N7O5/c42-31-3-1-2-29(36(31)53)27-15-33-37(46-18-27)47-22-41(40(43)44)16-28(21-51(33)41)56-35-9-4-23(17-45-35)19-49-12-10-24(11-13-49)25-5-6-26-20-50(39(55)30(26)14-25)32-7-8-34(52)48-38(32)54/h1-6,9,14-15,17-18,24,28,32,40,53H,7-8,10-13,16,19-22H2,(H,46,47)(H,48,52,54)/t28-,32+,41-/m1/s1.

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

(3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 767.81 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[1-[[6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171590103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).