3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H44F3N9O5 — CID 170330178

IUPAC3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCO[C@@H](CN5CC[C@H](CN6CCN7c8cc(-c9cc(F)cc(F)c9O)nnc8NC[C@H]7C6)[C@@H](F)C5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C39H44F3N9O5/c40-24-12-29(36(53)30(41)13-24)32-14-34-37(46-45-32)43-15-26-18-48(7-8-50(26)34)16-22-5-6-47(21-31(22)42)19-27-20-49(9-10-56-27)25-1-2-28-23(11-25)17-51(39(28)55)33-3-4-35(52)44-38(33)54/h1-2,11-14,22,26-27,31,33,53H,3-10,15-21H2,(H,43,46)(H,44,52,54)/t22-,26+,27+,31+,33?/m1/s1
InChIKeyBBOYAZMWCOAEKT-KKRMAQCUSA-N
MW775.83 g/mol
LogP2.37
Rot. Bonds7

About 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170330178) has the molecular formula C39H44F3N9O5 and a molecular weight of 775.83 g/mol. Its IUPAC name is 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170330178
Molecular FormulaC39H44F3N9O5
Molecular Weight775.83 g/mol
Exact Mass775.34
IUPAC Name3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCO[C@@H](CN5CC[C@H](CN6CCN7c8cc(-c9cc(F)cc(F)c9O)nnc8NC[C@H]7C6)[C@@H](F)C5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C39H44F3N9O5/c40-24-12-29(36(53)30(41)13-24)32-14-34-37(46-45-32)43-15-26-18-48(7-8-50(26)34)16-22-5-6-47(21-31(22)42)19-27-20-49(9-10-56-27)25-1-2-28-23(11-25)17-51(39(28)55)33-3-4-35(52)44-38(33)54/h1-2,11-14,22,26-27,31,33,53H,3-10,15-21H2,(H,43,46)(H,44,52,54)/t22-,26+,27+,31+,33?/m1/s1
InChIKeyBBOYAZMWCOAEKT-KKRMAQCUSA-N
XLogP2.37
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.83
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170330178) is 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCO[C@@H](CN5CC[C@H](CN6CCN7c8cc(-c9cc(F)cc(F)c9O)nnc8NC[C@H]7C6)[C@@H](F)C5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BBOYAZMWCOAEKT-KKRMAQCUSA-N. The full InChI is InChI=1S/C39H44F3N9O5/c40-24-12-29(36(53)30(41)13-24)32-14-34-37(46-45-32)43-15-26-18-48(7-8-50(26)34)16-22-5-6-47(21-31(22)42)19-27-20-49(9-10-56-27)25-1-2-28-23(11-25)17-51(39(28)55)33-3-4-35(52)44-38(33)54/h1-2,11-14,22,26-27,31,33,53H,3-10,15-21H2,(H,43,46)(H,44,52,54)/t22-,26+,27+,31+,33?/m1/s1.
What are the key properties of 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 775.83 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2S)-2-[[(3R,4R)-4-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-fluoropiperidin-1-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170330178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).