(3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H49F3N10O5 — CID 170336864

About (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170336864) has the molecular formula C42H49F3N10O5 and a molecular weight of 830.91 g/mol. Its IUPAC name is (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170336864
• Molecular Formula: C42H49F3N10O5
• Molecular Weight: 830.91 g/mol
• Exact Mass: 830.38
• IUPAC Name: (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CC(CN2CCN(c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)CC2)C[C@H](C)N1C(=O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@@]2(C(F)F)C1
• InChI: InChI=1S/C42H49F3N10O5/c1-24-16-26(20-50-10-12-51(13-11-50)28-7-6-27-21-53(39(59)30(27)18-28)33-8-9-35(56)47-38(33)58)17-25(2)55(24)41(60)52-14-15-54-34-19-32(29-4-3-5-31(43)36(29)57)48-49-37(34)46-22-42(54,23-52)40(44)45/h3-7,18-19,24-26,33,40,57H,8-17,20-23H2,1-2H3,(H,46,49)(H,47,56,58)/t24-,25+,26?,33-,42+/m1/s1
• InChIKey: IPWBTFHHVOAEST-SJJHKLJDSA-N
• XLogP: 3.73
• TPSA: 157.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.91
LogP ≤ 5	3.73
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 (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170336864) is (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CC(CN2CCN(c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)CC2)C[C@H](C)N1C(=O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@@]2(C(F)F)C1.

What is the InChIKey of (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IPWBTFHHVOAEST-SJJHKLJDSA-N. The full InChI is InChI=1S/C42H49F3N10O5/c1-24-16-26(20-50-10-12-51(13-11-50)28-7-6-27-21-53(39(59)30(27)18-28)33-8-9-35(56)47-38(33)58)17-25(2)55(24)41(60)52-14-15-54-34-19-32(29-4-3-5-31(43)36(29)57)48-49-37(34)46-22-42(54,23-52)40(44)45/h3-7,18-19,24-26,33,40,57H,8-17,20-23H2,1-2H3,(H,46,49)(H,47,56,58)/t24-,25+,26?,33-,42+/m1/s1.

What are the key properties of (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 830.91 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-[4-[[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170336864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).